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- PDB-8ef8: Staphylococcus aureus ClpP Y63W in complex with compound 3471 -

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Basic information

Entry
Database: PDB / ID: 8ef8
TitleStaphylococcus aureus ClpP Y63W in complex with compound 3471
ComponentsATP-dependent Clp protease proteolytic subunit
KeywordsCYTOSOLIC PROTEIN / ClpP
Function / homology
Function and homology information


endopeptidase Clp complex / endopeptidase Clp / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / ATPase binding / serine-type endopeptidase activity / cytoplasm
Similarity search - Function
ClpP, Ser active site / Endopeptidase Clp serine active site. / ClpP, histidine active site / Endopeptidase Clp histidine active site. / ATP-dependent Clp protease proteolytic subunit / Clp protease proteolytic subunit /Translocation-enhancing protein TepA / Clp protease / ClpP/crotonase-like domain superfamily
Similarity search - Domain/homology
Chem-USU / ATP-dependent Clp protease proteolytic subunit
Similarity search - Component
Biological speciesStaphylococcus aureus subsp. aureus NCTC 8325 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.17 Å
AuthorsLee, R.E. / Griffith, E.C.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01 AI110578 United States
CitationJournal: To Be Published
Title: Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class
Authors: Singh, A.C. / Zhao, Y. / Griffith, E.C. / Tangallapally, R. / Jarret, M.W. / Lee, R.E.
History
DepositionSep 8, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 19, 2023Provider: repository / Type: Initial release
Revision 1.1Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ATP-dependent Clp protease proteolytic subunit
B: ATP-dependent Clp protease proteolytic subunit
C: ATP-dependent Clp protease proteolytic subunit
D: ATP-dependent Clp protease proteolytic subunit
E: ATP-dependent Clp protease proteolytic subunit
F: ATP-dependent Clp protease proteolytic subunit
G: ATP-dependent Clp protease proteolytic subunit
I: ATP-dependent Clp protease proteolytic subunit
K: ATP-dependent Clp protease proteolytic subunit
L: ATP-dependent Clp protease proteolytic subunit
M: ATP-dependent Clp protease proteolytic subunit
N: ATP-dependent Clp protease proteolytic subunit
S: ATP-dependent Clp protease proteolytic subunit
T: ATP-dependent Clp protease proteolytic subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)324,17940
Polymers316,83014
Non-polymers7,34926
Water17,439968
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area54800 Å2
ΔGint-415 kcal/mol
Surface area86270 Å2
MethodPISA
Unit cell
Length a, b, c (Å)93.916, 125.126, 143.700
Angle α, β, γ (deg.)90.000, 95.130, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
12A
22C
13A
23D
14A
24E
15A
25F
16A
26G
17A
27I
18A
28K
19A
29L
110A
210M
111A
211N
112A
212S
113A
213T
114B
214C
115B
215D
116B
216E
117B
217F
118B
218G
119B
219I
120B
220K
121B
221L
122B
222M
123B
223N
124B
224S
125B
225T
126C
226D
127C
227E
128C
228F
129C
229G
130C
230I
131C
231K
132C
232L
133C
233M
134C
234N
135C
235S
136C
236T
137D
237E
138D
238F
139D
239G
140D
240I
141D
241K
142D
242L
143D
243M
144D
244N
145D
245S
146D
246T
147E
247F
148E
248G
149E
249I
150E
250K
151E
251L
152E
252M
153E
253N
154E
254S
155E
255T
156F
256G
157F
257I
158F
258K
159F
259L
160F
260M
161F
261N
162F
262S
163F
263T
164G
264I
165G
265K
166G
266L
167G
267M
168G
268N
169G
269S
170G
270T
171I
271K
172I
272L
173I
273M
174I
274N
175I
275S
176I
276T
177K
277L
178K
278M
179K
279N
180K
280S
181K
281T
182L
282M
183L
283N
184L
284S
185L
285T
186M
286N
187M
287S
188M
288T
189N
289S
190N
290T
191S
291T

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ILEILEPROPROAA4 - 1924 - 192
21ILEILEPROPROBB4 - 1924 - 192
12ILEILEPROPROAA4 - 1924 - 192
22ILEILEPROPROCC4 - 1924 - 192
13ILEILEPROPROAA4 - 1924 - 192
23ILEILEPROPRODD4 - 1924 - 192
14ILEILEPROPROAA4 - 1924 - 192
24ILEILEPROPROEE4 - 1924 - 192
15ILEILEPROPROAA4 - 1924 - 192
25ILEILEPROPROFF4 - 1924 - 192
16ILEILEPROPROAA4 - 1924 - 192
26ILEILEPROPROGG4 - 1924 - 192
17ILEILEPROPROAA4 - 1924 - 192
27ILEILEPROPROIH4 - 1924 - 192
18TYRTYRPROPROAA18 - 19218 - 192
28TYRTYRPROPROKI18 - 19218 - 192
19ILEILEPROPROAA4 - 1924 - 192
29ILEILEPROPROLJ4 - 1924 - 192
110ILEILEPROPROAA4 - 1924 - 192
210ILEILEPROPROMK4 - 1924 - 192
111PROPROVALVALAA5 - 1915 - 191
211PROPROVALVALNL5 - 1915 - 191
112ILEILEPROPROAA4 - 1924 - 192
212ILEILEPROPROSM4 - 1924 - 192
113ILEILEPROPROAA4 - 1924 - 192
213ILEILEPROPROTN4 - 1924 - 192
114ILEILEPROPROBB4 - 1924 - 192
214ILEILEPROPROCC4 - 1924 - 192
115ILEILEPROPROBB4 - 1924 - 192
215ILEILEPROPRODD4 - 1924 - 192
116ILEILEPROPROBB4 - 1924 - 192
216ILEILEPROPROEE4 - 1924 - 192
117ILEILEPROPROBB4 - 1924 - 192
217ILEILEPROPROFF4 - 1924 - 192
118ILEILEPROPROBB4 - 1924 - 192
218ILEILEPROPROGG4 - 1924 - 192
119ILEILEPROPROBB4 - 1924 - 192
219ILEILEPROPROIH4 - 1924 - 192
120TYRTYRVALVALBB18 - 19118 - 191
220TYRTYRVALVALKI18 - 19118 - 191
121VALVALPROPROBB7 - 1927 - 192
221ALAALAPROPROLJ17 - 19217 - 192
122ILEILEPROPROBB4 - 1924 - 192
222ILEILEPROPROMK4 - 1924 - 192
123TYRTYRPROPROBB18 - 19218 - 192
223TYRTYRPROPRONL18 - 19218 - 192
124ILEILEPROPROBB4 - 1924 - 192
224ILEILEPROPROSM4 - 1924 - 192
125ILEILEPROPROBB4 - 1924 - 192
225ILEILEPROPROTN4 - 1924 - 192
126ILEILEPROPROCC4 - 1924 - 192
226ILEILEPROPRODD4 - 1924 - 192
127ILEILEPROPROCC4 - 1924 - 192
227ILEILEPROPROEE4 - 1924 - 192
128ILEILEPROPROCC4 - 1924 - 192
228ILEILEPROPROFF4 - 1924 - 192
129ILEILEPROPROCC4 - 1924 - 192
229ILEILEPROPROGG4 - 1924 - 192
130ILEILEPROPROCC4 - 1924 - 192
230ILEILEPROPROIH4 - 1924 - 192
131TYRTYRVALVALCC18 - 19118 - 191
231TYRTYRVALVALKI18 - 19118 - 191
132VALVALPROPROCC7 - 1927 - 192
232ALAALAPROPROLJ17 - 19217 - 192
133ILEILEPROPROCC4 - 1924 - 192
233ILEILEPROPROMK4 - 1924 - 192
134TYRTYRPROPROCC18 - 19218 - 192
234TYRTYRPROPRONL18 - 19218 - 192
135ILEILEPROPROCC4 - 1924 - 192
235ILEILEPROPROSM4 - 1924 - 192
136ILEILEPROPROCC4 - 1924 - 192
236ILEILEPROPROTN4 - 1924 - 192
137ILEILEPROPRODD4 - 1924 - 192
237ILEILEPROPROEE4 - 1924 - 192
138ILEILEPROPRODD4 - 1924 - 192
238ILEILEPROPROFF4 - 1924 - 192
139ILEILEPROPRODD4 - 1924 - 192
239ILEILEPROPROGG4 - 1924 - 192
140ILEILEPROPRODD4 - 1924 - 192
240ILEILEPROPROIH4 - 1924 - 192
141TYRTYRVALVALDD18 - 19118 - 191
241TYRTYRVALVALKI18 - 19118 - 191
142VALVALPROPRODD7 - 1927 - 192
242ALAALAPROPROLJ17 - 19217 - 192
143ILEILEPROPRODD4 - 1924 - 192
243ILEILEPROPROMK4 - 1924 - 192
144TYRTYRPROPRODD18 - 19218 - 192
244TYRTYRPROPRONL18 - 19218 - 192
145ILEILEPROPRODD4 - 1924 - 192
245ILEILEPROPROSM4 - 1924 - 192
146ILEILEPROPRODD4 - 1924 - 192
246ILEILEPROPROTN4 - 1924 - 192
147ILEILEPROPROEE4 - 1924 - 192
247ILEILEPROPROFF4 - 1924 - 192
148ILEILEPROPROEE4 - 1924 - 192
248ILEILEPROPROGG4 - 1924 - 192
149ILEILEPROPROEE4 - 1924 - 192
249ILEILEPROPROIH4 - 1924 - 192
150TYRTYRVALVALEE18 - 19118 - 191
250TYRTYRVALVALKI18 - 19118 - 191
151VALVALPROPROEE7 - 1927 - 192
251ALAALAPROPROLJ17 - 19217 - 192
152ILEILEPROPROEE4 - 1924 - 192
252ILEILEPROPROMK4 - 1924 - 192
153TYRTYRPROPROEE18 - 19218 - 192
253TYRTYRPROPRONL18 - 19218 - 192
154ILEILEPROPROEE4 - 1924 - 192
254ILEILEPROPROSM4 - 1924 - 192
155ILEILEPROPROEE4 - 1924 - 192
255ILEILEPROPROTN4 - 1924 - 192
156ILEILEPROPROFF4 - 1924 - 192
256ILEILEPROPROGG4 - 1924 - 192
157ILEILEPROPROFF4 - 1924 - 192
257ILEILEPROPROIH4 - 1924 - 192
158TYRTYRVALVALFF18 - 19118 - 191
258TYRTYRVALVALKI18 - 19118 - 191
159VALVALPROPROFF7 - 1927 - 192
259ALAALAPROPROLJ17 - 19217 - 192
160ILEILEPROPROFF4 - 1924 - 192
260ILEILEPROPROMK4 - 1924 - 192
161TYRTYRPROPROFF18 - 19218 - 192
261TYRTYRPROPRONL18 - 19218 - 192
162ILEILEPROPROFF4 - 1924 - 192
262ILEILEPROPROSM4 - 1924 - 192
163ILEILEPROPROFF4 - 1924 - 192
263ILEILEPROPROTN4 - 1924 - 192
164ILEILEPROPROGG4 - 1924 - 192
264ILEILEPROPROIH4 - 1924 - 192
165TYRTYRVALVALGG18 - 19118 - 191
265TYRTYRVALVALKI18 - 19118 - 191
166VALVALPROPROGG7 - 1927 - 192
266ALAALAPROPROLJ17 - 19217 - 192
167ILEILEPROPROGG4 - 1924 - 192
267ILEILEPROPROMK4 - 1924 - 192
168TYRTYRPROPROGG18 - 19218 - 192
268TYRTYRPROPRONL18 - 19218 - 192
169ILEILEPROPROGG4 - 1924 - 192
269ILEILEPROPROSM4 - 1924 - 192
170ILEILEPROPROGG4 - 1924 - 192
270ILEILEPROPROTN4 - 1924 - 192
171TYRTYRVALVALIH18 - 19118 - 191
271TYRTYRVALVALKI18 - 19118 - 191
172VALVALPROPROIH7 - 1927 - 192
272ALAALAPROPROLJ17 - 19217 - 192
173ILEILEPROPROIH4 - 1924 - 192
273ILEILEPROPROMK4 - 1924 - 192
174TYRTYRPROPROIH18 - 19218 - 192
274TYRTYRPROPRONL18 - 19218 - 192
175ILEILEPROPROIH4 - 1924 - 192
275ILEILEPROPROSM4 - 1924 - 192
176ILEILEPROPROIH4 - 1924 - 192
276ILEILEPROPROTN4 - 1924 - 192
177TYRTYRPROPROKI18 - 19218 - 192
277TYRTYRPROPROLJ18 - 19218 - 192
178TYRTYRVALVALKI18 - 19118 - 191
278TYRTYRVALVALMK18 - 19118 - 191
179TYRTYRPROPROKI18 - 19218 - 192
279TYRTYRPROPRONL18 - 19218 - 192
180TYRTYRVALVALKI18 - 19118 - 191
280TYRTYRVALVALSM18 - 19118 - 191
181TYRTYRVALVALKI18 - 19118 - 191
281TYRTYRVALVALTN18 - 19118 - 191
182ALAALAPROPROLJ17 - 19217 - 192
282VALVALPROPROMK7 - 1927 - 192
183PROPROVALVALLJ5 - 1915 - 191
283PROPROVALVALNL5 - 1915 - 191
184ALAALAPROPROLJ17 - 19217 - 192
284VALVALPROPROSM7 - 1927 - 192
185ALAALAPROPROLJ17 - 19217 - 192
285VALVALPROPROTN7 - 1927 - 192
186TYRTYRPROPROMK18 - 19218 - 192
286TYRTYRPROPRONL18 - 19218 - 192
187ILEILEPROPROMK4 - 1924 - 192
287ILEILEPROPROSM4 - 1924 - 192
188ILEILEPROPROMK4 - 1924 - 192
288ILEILEPROPROTN4 - 1924 - 192
189TYRTYRPROPRONL18 - 19218 - 192
289TYRTYRPROPROSM18 - 19218 - 192
190TYRTYRPROPRONL18 - 19218 - 192
290TYRTYRPROPROTN18 - 19218 - 192
191ILEILEPROPROSM4 - 1924 - 192
291ILEILEPROPROTN4 - 1924 - 192

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91

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Components

#1: Protein
ATP-dependent Clp protease proteolytic subunit / / Endopeptidase Clp


Mass: 22630.721 Da / Num. of mol.: 14 / Mutation: Y63W
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus subsp. aureus NCTC 8325 (bacteria)
Strain: NCTC 8325 / PS 47 / Gene: clpP, SAOUHSC_00790 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q2G036, endopeptidase Clp
#2: Chemical
ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL / 2-Methyl-2,4-pentanediol


Mass: 118.174 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#3: Chemical
ChemComp-USU / (5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide


Mass: 474.527 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C27H27FN4O3 / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 968 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.65 Å3/Da / Density % sol: 53.66 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 4.5 / Details: 0.1 M NaOAc pH 4.5, 18-35% MPD, 0.02M CaCl2

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-BM / Wavelength: 1 Å
DetectorType: RAYONIX MX300HE / Detector: CCD / Date: Feb 11, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.17→50 Å / Num. obs: 163105 / % possible obs: 95.1 % / Redundancy: 4.1 % / Rmerge(I) obs: 0.121 / Rpim(I) all: 0.062 / Rrim(I) all: 0.136 / Χ2: 1.299 / Net I/σ(I): 9.9 / Num. measured all: 676079
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.17-2.213.50.61375150.6070.3680.720.88488.5
2.21-2.253.50.55675750.6820.3320.6530.90988.2
2.25-2.293.60.48375640.7270.2860.5650.91988.6
2.29-2.343.60.42675880.790.250.4980.91188.8
2.34-2.393.60.39476490.8260.2290.4590.92489.5
2.39-2.443.60.35976850.8410.2080.4180.93190.5
2.44-2.513.60.30578240.8850.1760.3540.98691.3
2.51-2.573.60.25579300.910.1470.2960.99492.7
2.57-2.653.60.23380670.9340.1330.271.03494.2
2.65-2.733.70.19581890.9540.1110.2251.07995.9
2.73-2.833.80.17183510.9620.0970.1981.13497
2.83-2.953.90.14883560.9720.0830.1711.1898
2.95-3.084.10.1484820.9730.0760.161.26199.2
3.08-3.244.40.12885690.9780.0680.1451.37599.8
3.24-3.444.70.12385970.980.0630.1391.53699.9
3.44-3.714.90.11485760.9820.0570.1281.706100
3.71-4.0850.11386190.9820.0550.1261.84399.9
4.08-4.675.20.10185890.9860.0490.1121.73199.9
4.67-5.895.30.186460.9870.0480.1111.656100
5.89-505.20.0887340.9940.0390.0891.44799.7

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation4.69 Å49.68 Å
Translation4.69 Å49.68 Å

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Processing

Software
NameVersionClassification
HKL-2000data scaling
PHASER2.7.17phasing
REFMAC5.8.0267refinement
PDB_EXTRACT3.27data extraction
HKL-2000data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3STA

3sta


Resolution: 2.17→49.73 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.922 / SU B: 5.716 / SU ML: 0.143 / SU R Cruickshank DPI: 0.2449 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.245 / ESU R Free: 0.188 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.2278 8156 5 %RANDOM
Rwork0.2019 ---
obs0.2032 154915 93.59 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 116.74 Å2 / Biso mean: 34.574 Å2 / Biso min: 18.21 Å2
Baniso -1Baniso -2Baniso -3
1-0.29 Å20 Å20 Å2
2--0.58 Å20 Å2
3----0.87 Å2
Refinement stepCycle: final / Resolution: 2.17→49.73 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19228 0 532 968 20728
Biso mean--65.01 41.32 -
Num. residues----2500
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.01320069
X-RAY DIFFRACTIONr_bond_other_d0.0030.01619629
X-RAY DIFFRACTIONr_angle_refined_deg1.5231.66827148
X-RAY DIFFRACTIONr_angle_other_deg1.4551.60945144
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.38252476
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.83923.956958
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.904153562
X-RAY DIFFRACTIONr_dihedral_angle_4_deg15.1141598
X-RAY DIFFRACTIONr_chiral_restr0.0680.22772
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.0222539
X-RAY DIFFRACTIONr_gen_planes_other0.0010.024297
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A56110.05
12B56110.05
21A55940.06
22C55940.06
31A55990.06
32D55990.06
41A56000.06
42E56000.06
51A55990.06
52F55990.06
61A55160.08
62G55160.08
71A56130.06
72I56130.06
81A55540.06
82K55540.06
91A55300.07
92L55300.07
101A56320.05
102M56320.05
111A55200.06
112N55200.06
121A56160.05
122S56160.05
131A56110.06
132T56110.06
141B56130.06
142C56130.06
151B55730.07
152D55730.07
161B56330.06
162E56330.06
171B56320.05
172F56320.05
181B55320.08
182G55320.08
191B56380.05
192I56380.05
201B54990.06
202K54990.06
211B54930.07
212L54930.07
221B55770.07
222M55770.07
231B54950.06
232N54950.06
241B56220.06
242S56220.06
251B56100.06
252T56100.06
261C56280.05
262D56280.05
271C56530.05
272E56530.05
281C56420.05
282F56420.05
291C55510.07
292G55510.07
301C55990.06
302I55990.06
311C54790.06
312K54790.06
321C54700.07
322L54700.07
331C56060.06
332M56060.06
341C55100.05
342N55100.05
351C56160.05
352S56160.05
361C56560.06
362T56560.06
371D56090.05
372E56090.05
381D56010.06
382F56010.06
391D55340.08
392G55340.08
401D55890.06
402I55890.06
411D54680.07
412K54680.07
421D54610.07
422L54610.07
431D55880.06
432M55880.06
441D54960.06
442N54960.06
451D56140.05
452S56140.05
461D55870.06
462T55870.06
471E56150.05
472F56150.05
481E55410.08
482G55410.08
491E56040.06
492I56040.06
501E54740.06
502K54740.06
511E54610.07
512L54610.07
521E56040.06
522M56040.06
531E55100.06
532N55100.06
541E56020.06
542S56020.06
551E56540.05
552T56540.05
561F55350.08
562G55350.08
571F56410.06
572I56410.06
581F54860.07
582K54860.07
591F55280.07
592L55280.07
601F55810.07
602M55810.07
611F54850.06
612N54850.06
621F56290.05
622S56290.05
631F56290.06
632T56290.06
641G55170.08
642I55170.08
651G54500.07
652K54500.07
661G55030.07
662L55030.07
671G55050.08
672M55050.08
681G54830.06
682N54830.06
691G55520.07
692S55520.07
701G54910.08
702T54910.08
711I54900.06
712K54900.06
721I54730.07
722L54730.07
731I55800.07
732M55800.07
741I54700.06
742N54700.06
751I56130.06
752S56130.06
761I56020.06
762T56020.06
771K54510.07
772L54510.07
781K54800.07
782M54800.07
791K54870.06
792N54870.06
801K54780.06
802S54780.06
811K54790.07
812T54790.07
821L54420.08
822M54420.08
831L54480.07
832N54480.07
841L54880.07
842S54880.07
851L54800.07
852T54800.07
861M54800.07
862N54800.07
871M56260.05
872S56260.05
881M56400.06
882T56400.06
891N55070.05
892S55070.05
901N54730.07
902T54730.07
911S56010.06
912T56010.06
LS refinement shellResolution: 2.172→2.228 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.315 441 -
Rwork0.271 8637 -
all-9078 -
obs--70.71 %

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