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- PDB-4lk1: Crystal Structure Analysis of the E.coli holoenzyme -

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Basic information

Entry
Database: PDB / ID: 4lk1
TitleCrystal Structure Analysis of the E.coli holoenzyme
Components
  • (DNA-directed RNA polymerase subunit ...Polymerase) x 4
  • RNA polymerase sigma factor RpoD
KeywordsTRANSFERASE
Function / homology
Function and homology information


sigma factor antagonist complex / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / DNA-templated transcription initiation / response to heat / negative regulation of DNA-templated transcription / DNA binding / cytosol
Similarity search - Function
Helix Hairpins - #1670 / RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / Rna Polymerase Beta Subunit; Chain: C,domain 2 / Rna Polymerase Beta Subunit; Chain: C,domain 2 - #10 / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; domain 3 / RNA polymerase Rpb2, domain 2 / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6 ...Helix Hairpins - #1670 / RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / Rna Polymerase Beta Subunit; Chain: C,domain 2 / Rna Polymerase Beta Subunit; Chain: C,domain 2 - #10 / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; domain 3 / RNA polymerase Rpb2, domain 2 / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6 / DNA-directed RNA polymerase, subunit 2, domain 6 / RNA polymerase sigma factor 70, non-essential domain / Sigma-70, non-essential region / RNA polymerase II, Rpb2 subunit, wall domain / RNA polymerase sigma factor 70, region 1.1 / Sigma-70 factor, region 1.1 superfamily / Sigma-70 factor, region 1.1 / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain / DNA-directed RNA polymerase, insert domain / RNA polymerase, RBP11-like subunit / Sigma-70 factors family signature 1. / RNA Polymerase Alpha Subunit; Chain A, domain 2 / RNA polymerase sigma factor RpoD, C-terminal / RNA polymerase sigma factor RpoD / RNA polymerase sigma-70 region 1.2 / Sigma-70 factor, region 1.2 / RNA polymerase sigma-70 region 3 / Sigma-70 region 3 / Sigma-70 factors family signature 2. / RNA polymerase sigma-70 / RNA polymerase sigma-70 region 4 / Sigma-70, region 4 / RNA polymerase sigma-70 region 2 / RNA polymerase sigma-70 like domain / Sigma-70 region 2 / RNA polymerase sigma factor, region 2 / RNA polymerase sigma factor, region 3/4-like / Helix Hairpins / Gyrase A; domain 2 / Beta Complex / Helix non-globular / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / Special / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Arc Repressor Mutant, subunit A / Roll / Winged helix-like DNA-binding domain superfamily / Alpha-Beta Complex / Beta Barrel / 2-Layer Sandwich / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
: / : / : / : / RNA polymerase sigma factor RpoD
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.8369 Å
AuthorsBae, B. / Darst, S.A.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2013
Title: Phage T7 Gp2 inhibition of Escherichia coli RNA polymerase involves misappropriation of sigma 70 domain 1.1.
Authors: Bae, B. / Davis, E. / Brown, D. / Campbell, E.A. / Wigneshweraraj, S. / Darst, S.A.
History
DepositionJul 5, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 13, 2013Provider: repository / Type: Initial release
Revision 1.1Dec 4, 2013Group: Database references
Revision 1.2Dec 18, 2013Group: Database references
Revision 1.3Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA-directed RNA polymerase subunit alpha
B: DNA-directed RNA polymerase subunit alpha
C: DNA-directed RNA polymerase subunit beta
D: DNA-directed RNA polymerase subunit beta'
E: DNA-directed RNA polymerase subunit omega
F: RNA polymerase sigma factor RpoD
G: DNA-directed RNA polymerase subunit alpha
H: DNA-directed RNA polymerase subunit alpha
I: DNA-directed RNA polymerase subunit beta
J: DNA-directed RNA polymerase subunit beta'
K: DNA-directed RNA polymerase subunit omega
L: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)879,72618
Polymers879,41512
Non-polymers3106
Water0
1
A: DNA-directed RNA polymerase subunit alpha
B: DNA-directed RNA polymerase subunit alpha
C: DNA-directed RNA polymerase subunit beta
D: DNA-directed RNA polymerase subunit beta'
E: DNA-directed RNA polymerase subunit omega
F: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)439,8639
Polymers439,7086
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area37480 Å2
ΔGint-178 kcal/mol
Surface area158100 Å2
MethodPISA
2
G: DNA-directed RNA polymerase subunit alpha
H: DNA-directed RNA polymerase subunit alpha
I: DNA-directed RNA polymerase subunit beta
J: DNA-directed RNA polymerase subunit beta'
K: DNA-directed RNA polymerase subunit omega
L: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)439,8639
Polymers439,7086
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area38090 Å2
ΔGint-183 kcal/mol
Surface area163620 Å2
MethodPISA
Unit cell
Length a, b, c (Å)186.675, 206.392, 308.836
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain C and (resseq 3:30 or resseq 140:150 or resseq...
21(chain I and (resseq 3:30 or resseq 140:150 or resseq...
12chain C and (resseq 31:139 or resseq 456:512)
22chain I and (resseq 31:139 or resseq 456:512)
13chain C and (resseq 151:225 or resseq 340:444)
23chain I and (resseq 151:225 or resseq 340:444)
14chain C and resseq 226:339
24chain I and resseq 226:339
15chain C and resseq 714:785
25chain I and resseq 714:785
16(chain C and (resseq 833:937 or resseq 1040:1055)) or (chain F and resseq 551:612)
26(chain I and (resseq 833:937 or resseq 1040:1055)) or (chain L and resseq 551:612)
17chain C and resseq 938:1039
27chain I and resseq 938:1039
18(chain C and resseq 1296:1342) or (chain D and (resseq...
28(chain I and resseq 1296:1342) or (chain J and (resseq...
19chain F and (resseq 128:167 or resseq 212:236 or resseq 242:374)
29chain L and (resseq 128:167 or resseq 212:236 or resseq 242:374)
110chain F and resseq 445:550
210chain L and resseq 445:550
111chain A and (resseq 9:52 or resseq 179:231)
211chain G and (resseq 9:52 or resseq 179:231)
112chain A and resseq 53:178
212chain G and resseq 53:178
113chain B and (resseq 9:52 or resseq 179:231)
213chain H and (resseq 9:52 or resseq 179:231)
114chain B and resseq 53:178
214chain H and resseq 53:178
115chain F and resseq 7:90
215chain L and resseq 7:90

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C3 - 30
121(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C140 - 150
131(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C445 - 455
141(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C513 - 713
151(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C786 - 832
161(chain 'C' and (resseq 3:30 or resseq 140:150 or resseq...C1056 - 1295
211(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I3 - 30
221(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I140 - 150
231(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I445 - 455
241(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I513 - 713
251(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I786 - 832
261(chain 'I' and (resseq 3:30 or resseq 140:150 or resseq...I1056 - 1295
112chain 'C' and (resseq 31:139 or resseq 456:512)C31 - 139
122chain 'C' and (resseq 31:139 or resseq 456:512)C456 - 512
212chain 'I' and (resseq 31:139 or resseq 456:512)I31 - 139
222chain 'I' and (resseq 31:139 or resseq 456:512)I456 - 512
113chain 'C' and (resseq 151:225 or resseq 340:444)C151 - 225
123chain 'C' and (resseq 151:225 or resseq 340:444)C340 - 444
213chain 'I' and (resseq 151:225 or resseq 340:444)I151 - 225
223chain 'I' and (resseq 151:225 or resseq 340:444)I340 - 444
114chain 'C' and resseq 226:339C226 - 339
214chain 'I' and resseq 226:339I226 - 339
115chain 'C' and resseq 714:785C714 - 785
215chain 'I' and resseq 714:785I714 - 785
116(chain 'C' and (resseq 833:937 or resseq 1040:1055)) or (chain 'F' and resseq 551:612)C833 - 937
126(chain 'C' and (resseq 833:937 or resseq 1040:1055)) or (chain 'F' and resseq 551:612)C1040 - 1055
216(chain 'I' and (resseq 833:937 or resseq 1040:1055)) or (chain 'L' and resseq 551:612)I833 - 937
226(chain 'I' and (resseq 833:937 or resseq 1040:1055)) or (chain 'L' and resseq 551:612)I1040 - 1055
117chain 'C' and resseq 938:1039C938 - 1039
217chain 'I' and resseq 938:1039I938 - 1039
118(chain 'C' and resseq 1296:1342) or (chain 'D' and (resseq...C1296 - 1342
218(chain 'I' and resseq 1296:1342) or (chain 'J' and (resseq...I1296 - 1342
119chain 'F' and (resseq 128:167 or resseq 212:236 or resseq 242:374)F128 - 167
129chain 'F' and (resseq 128:167 or resseq 212:236 or resseq 242:374)F212 - 236
139chain 'F' and (resseq 128:167 or resseq 212:236 or resseq 242:374)F242 - 374
219chain 'L' and (resseq 128:167 or resseq 212:236 or resseq 242:374)L128 - 167
229chain 'L' and (resseq 128:167 or resseq 212:236 or resseq 242:374)L212 - 236
239chain 'L' and (resseq 128:167 or resseq 212:236 or resseq 242:374)L242 - 374
1110chain 'F' and resseq 445:550F445 - 550
2110chain 'L' and resseq 445:550L445 - 550
1111chain 'A' and (resseq 9:52 or resseq 179:231)A9 - 52
1211chain 'A' and (resseq 9:52 or resseq 179:231)A179 - 231
2111chain 'G' and (resseq 9:52 or resseq 179:231)G9 - 52
2211chain 'G' and (resseq 9:52 or resseq 179:231)G179 - 231
1112chain 'A' and resseq 53:178A53 - 178
2112chain 'G' and resseq 53:178G53 - 178
1113chain 'B' and (resseq 9:52 or resseq 179:231)B9 - 52
1213chain 'B' and (resseq 9:52 or resseq 179:231)B179 - 231
2113chain 'H' and (resseq 9:52 or resseq 179:231)H9 - 52
2213chain 'H' and (resseq 9:52 or resseq 179:231)H179 - 231
1114chain 'B' and resseq 53:178B53 - 178
2114chain 'H' and resseq 53:178H53 - 178
1115chain 'F' and resseq 7:90F7 - 90
2115chain 'L' and resseq 7:90L7 - 90

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

NCS oper:
IDCodeMatrixVector
1given(-0.414931, -0.00594, -0.909833), (-0.039634, -0.998911, 0.024597), (-0.908989, 0.046267, 0.414244)-69.088203, -220.483002, -39.509701
2given(-0.473436, 0.046307, -0.87961), (-0.081993, -0.996598, -0.008334), (-0.877003, 0.068177, 0.475623)-63.981098, -225.975998, -29.165701
3given(-0.360051, 0.0504, -0.93157), (-0.065235, -0.997456, -0.028751), (-0.930649, 0.050419, 0.362422)-59.3475, -226.656006, -44.821899
4given(-0.344287, 0.074381, -0.935913), (-0.085561, -0.995194, -0.047617), (-0.934958, 0.063684, 0.348996)-55.796501, -229.201004, -44.625401
5given(-0.418253, -0.005906, -0.908311), (-0.048645, -0.998398, 0.028892), (-0.907027, 0.056269, 0.417296)-69.358902, -220.906006, -37.581501
6given(-0.440731, -0.00749, -0.897608), (-0.018058, -0.999689, 0.017209), (-0.897458, 0.023793, 0.440458)-70.405098, -219.410004, -41.008801
7given(-0.412511, 0.006519, -0.910929), (-0.046408, -0.998826, 0.013867), (-0.90977, 0.047994, 0.41233)-67.151299, -221.653, -39.489899
8given(-0.425117, 0.005595, -0.905121), (-0.028005, -0.999583, 0.006975), (-0.904705, 0.028313, 0.425096)-67.681297, -220.897995, -41.504299
9given(-0.418817, 0.038329, -0.907261), (0.038257, -0.997477, -0.059801), (-0.907265, -0.059754, 0.416294)-62.143101, -225.106003, -58.001598
10given(-0.428616, -0.00641, -0.903464), (-0.017794, -0.999721, 0.015535), (-0.903312, 0.022734, 0.428382)-69.808998, -219.893005, -42.1367
11given(-0.415288, -0.003746, -0.909682), (-0.03948, -0.998975, 0.022137), (-0.908833, 0.045108, 0.414714)-68.662804, -220.417999, -39.730301
12given(-0.416965, 0.003446, -0.908916), (-0.038392, -0.999167, 0.013824), (-0.908111, 0.040659, 0.41675)-67.7966, -220.705994, -40.239399
13given(-0.399439, -0.022154, -0.916492), (-0.029083, -0.998899, 0.036822), (-0.916298, 0.041363, 0.398355)-69.694504, -219.011002, -41.308601
14given(-0.383272, -0.060315, -0.921664), (-0.031035, -0.996461, 0.078116), (-0.923114, 0.058544, 0.380044)-72.591698, -218.300995, -40.258801
15given(-0.45577, -0.1072, -0.883619), (-0.052669, -0.987734, 0.146998), (-0.888538, 0.113536, 0.444533)-81.690201, -209.886993, -28.066

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Components

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DNA-directed RNA polymerase subunit ... , 4 types, 10 molecules ABGHCIDJEK

#1: Protein
DNA-directed RNA polymerase subunit alpha / Polymerase / RNAP subunit alpha / RNA polymerase subunit alpha / Transcriptase subunit alpha


Mass: 26459.125 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoA, EcDH1_0418, ECDH1ME8569_3173 / Production host: Escherichia coli (E. coli) / References: UniProt: C9QXI7, DNA-directed RNA polymerase
#2: Protein DNA-directed RNA polymerase subunit beta / Polymerase / RNAP subunit beta / RNA polymerase subunit beta / Transcriptase subunit beta


Mass: 150820.875 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoB, EcDH1_4008, ECDH1ME8569_3846 / Production host: Escherichia coli (E. coli) / References: UniProt: C9QV90, DNA-directed RNA polymerase
#3: Protein DNA-directed RNA polymerase subunit beta' / Polymerase


Mass: 155366.781 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoC, BWG_3647 / Production host: Escherichia coli (E. coli) / References: UniProt: C5A0S8, DNA-directed RNA polymerase
#4: Protein DNA-directed RNA polymerase subunit omega / Polymerase / RNAP omega subunit / RNA polymerase omega subunit / Transcriptase subunit omega


Mass: 10249.547 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoZ, EcDH1_0056, ECDH1ME8569_3534 / Production host: Escherichia coli (E. coli) / References: UniProt: C9QUL2, DNA-directed RNA polymerase

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Protein , 1 types, 2 molecules FL

#5: Protein RNA polymerase sigma factor RpoD / Sigma-70


Mass: 70352.242 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: rpoD, alt, b3067, JW3039 / Production host: Escherichia coli (E. coli) / References: UniProt: P00579

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Non-polymers , 2 types, 6 molecules

#6: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#7: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 7

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Sample preparation

CrystalDensity Matthews: 3.38 Å3/Da / Density % sol: 63.64 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6
Details: 0.1 M MES, pH 6, 0.1 M calcium acetate, 12-15% PEG 400, 5 mM dithiothreitol, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 0.9791 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 20, 2012
RadiationMonochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9791 Å / Relative weight: 1
ReflectionResolution: 3.8369→45 Å / Num. obs: 203945 / % possible obs: 100 % / Redundancy: 17.1 % / Rmerge(I) obs: 0.203 / Χ2: 1.129 / Net I/σ(I): 4
Reflection shell
Resolution (Å)Redundancy (%)Num. unique allΧ2Diffraction-ID% possible allRmerge(I) obs
3.8369-4.0913.2204420.81100
4.09-4.2514.5203870.8261100
4.25-4.4515.6203360.851100
4.45-4.6816.6204420.8681100
4.68-4.9817.6203440.88311000.912
4.98-5.3618.5204260.88411000.839
5.36-5.918.9203480.89411000.695
5.9-6.7518.9203990.93411000.451
6.75-8.4918.7204001.39511000.176
8.49-4518.2204212.7311000.065

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
PHENIX1.8_1069refinement
PDB_EXTRACT3.11data extraction
CBASSdata collection
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.8369→44.781 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7582 / SU ML: 0.54 / σ(F): 1.35 / Phase error: 30.49 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2717 5631 5.01 %
Rwork0.2235 --
obs0.226 112428 98.25 %
Solvent computationShrinkage radii: 1.1 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 225.36 Å2 / Biso mean: 102.8943 Å2 / Biso min: 10 Å2
Refinement stepCycle: LAST / Resolution: 3.8369→44.781 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms57164 0 6 0 57170
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00458028
X-RAY DIFFRACTIONf_angle_d0.92778338
X-RAY DIFFRACTIONf_chiral_restr0.0678950
X-RAY DIFFRACTIONf_plane_restr0.00410283
X-RAY DIFFRACTIONf_dihedral_angle_d16.7322278
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11C11014X-RAY DIFFRACTIONPOSITIONAL0.011
12I11014X-RAY DIFFRACTIONPOSITIONAL0.011
21C1310X-RAY DIFFRACTIONPOSITIONAL0.021
22I1310X-RAY DIFFRACTIONPOSITIONAL0.021
31C1470X-RAY DIFFRACTIONPOSITIONAL0.014
32I1470X-RAY DIFFRACTIONPOSITIONAL0.014
41C912X-RAY DIFFRACTIONPOSITIONAL0.023
42I912X-RAY DIFFRACTIONPOSITIONAL0.023
51C549X-RAY DIFFRACTIONPOSITIONAL0.007
52I549X-RAY DIFFRACTIONPOSITIONAL0.007
61C1414X-RAY DIFFRACTIONPOSITIONAL0.017
62I1414X-RAY DIFFRACTIONPOSITIONAL0.017
71C835X-RAY DIFFRACTIONPOSITIONAL0.015
72I835X-RAY DIFFRACTIONPOSITIONAL0.015
81C4028X-RAY DIFFRACTIONPOSITIONAL0.025
82I4028X-RAY DIFFRACTIONPOSITIONAL0.025
91F1626X-RAY DIFFRACTIONPOSITIONAL0.018
92L1626X-RAY DIFFRACTIONPOSITIONAL0.018
101F836X-RAY DIFFRACTIONPOSITIONAL0.011
102L836X-RAY DIFFRACTIONPOSITIONAL0.011
111A762X-RAY DIFFRACTIONPOSITIONAL0.008
112G762X-RAY DIFFRACTIONPOSITIONAL0.008
121A963X-RAY DIFFRACTIONPOSITIONAL0.007
122G963X-RAY DIFFRACTIONPOSITIONAL0.007
131B762X-RAY DIFFRACTIONPOSITIONAL0.014
132H762X-RAY DIFFRACTIONPOSITIONAL0.014
141B855X-RAY DIFFRACTIONPOSITIONAL0.014
142H855X-RAY DIFFRACTIONPOSITIONAL0.014
151F367X-RAY DIFFRACTIONPOSITIONAL0.042
152L367X-RAY DIFFRACTIONPOSITIONAL0.042
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.8369-3.88050.38621530.28952913306681
3.8805-3.92610.35881740.2913164333889
3.9261-3.97390.35411660.29283278344491
3.9739-4.02420.40621720.29063301347393
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