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- PDB-8e7p: Staphylococcus aureus ClpP in complex with compound 3421 -

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Basic information

Entry
Database: PDB / ID: 8e7p
TitleStaphylococcus aureus ClpP in complex with compound 3421
ComponentsATP-dependent Clp protease proteolytic subunit
KeywordsCYTOSOLIC PROTEIN / ClpP / hydrolase
Function / homology
Function and homology information


endopeptidase Clp / endopeptidase Clp complex / 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 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / ClpP/crotonase-like domain superfamily ...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 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / ClpP/crotonase-like domain superfamily / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
Chem-UTC / 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: 1.68 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
DepositionAug 24, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 5, 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)325,41242
Polymers316,50814
Non-polymers8,90528
Water35,9221994
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area58920 Å2
ΔGint-414 kcal/mol
Surface area87120 Å2
MethodPISA
Unit cell
Length a, b, c (Å)94.073, 126.143, 145.475
Angle α, β, γ (deg.)90.000, 93.880, 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: _ / Refine code: _

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
16ILEILEVALVALAA4 - 1914 - 191
26ILEILEVALVALGG4 - 1914 - 191
17ILEILEVALVALAA4 - 1914 - 191
27ILEILEVALVALIH4 - 1914 - 191
18ILEILEPROPROAA4 - 1924 - 192
28ILEILEPROPROKI4 - 1924 - 192
19ILEILEPROPROAA4 - 1924 - 192
29ILEILEPROPROLJ4 - 1924 - 192
110ILEILEPROPROAA4 - 1924 - 192
210ILEILEPROPROMK4 - 1924 - 192
111ILEILEPROPROAA4 - 1924 - 192
211ILEILEPROPRONL4 - 1924 - 192
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
118ILEILEVALVALBB4 - 1914 - 191
218ILEILEVALVALGG4 - 1914 - 191
119ILEILEVALVALBB4 - 1914 - 191
219ILEILEVALVALIH4 - 1914 - 191
120ILEILEPROPROBB4 - 1924 - 192
220ILEILEPROPROKI4 - 1924 - 192
121ILEILEPROPROBB4 - 1924 - 192
221ILEILEPROPROLJ4 - 1924 - 192
122ILEILEPROPROBB4 - 1924 - 192
222ILEILEPROPROMK4 - 1924 - 192
123ILEILEPROPROBB4 - 1924 - 192
223ILEILEPROPRONL4 - 1924 - 192
124ILEILEPROPROBB4 - 1924 - 192
224ILEILEPROPROSM4 - 1924 - 192
125ILEILEPROPROBB4 - 1924 - 192
225ILEILEPROPROTN4 - 1924 - 192
126LEULEUGLUGLUCC3 - 1933 - 193
226LEULEUGLUGLUDD3 - 1933 - 193
127ILEILEPROPROCC4 - 1924 - 192
227ILEILEPROPROEE4 - 1924 - 192
128ILEILEVALVALCC8 - 1918 - 191
228ILEILEVALVALFF4 - 1914 - 191
129ILEILEGLUGLUCC4 - 1934 - 193
229ILEILEGLUGLUGG4 - 1934 - 193
130ILEILEGLUGLUCC4 - 1934 - 193
230ILEILEGLUGLUIH4 - 1934 - 193
131ILEILEPROPROCC4 - 1924 - 192
231ILEILEPROPROKI4 - 1924 - 192
132ILEILEPROPROCC4 - 1924 - 192
232ILEILEPROPROLJ4 - 1924 - 192
133LEULEUPROPROCC3 - 1923 - 192
233LEULEUPROPROMK3 - 1923 - 192
134ILEILEPROPROCC4 - 1924 - 192
234ILEILEPROPRONL4 - 1924 - 192
135ILEILEPROPROCC4 - 1924 - 192
235ILEILEPROPROSM4 - 1924 - 192
136ILEILEPROPROCC4 - 1924 - 192
236ILEILEPROPROTN4 - 1924 - 192
137ILEILEGLUGLUDD4 - 1934 - 193
237ILEILEGLUGLUEE4 - 1934 - 193
138ARGARGVALVALDD16 - 19116 - 191
238PROPROVALVALFF5 - 1915 - 191
139ILEILEGLUGLUDD4 - 1934 - 193
239ILEILEGLUGLUGG4 - 1934 - 193
140ILEILEGLUGLUDD4 - 1934 - 193
240ILEILEGLUGLUIH4 - 1934 - 193
141ILEILEPROPRODD4 - 1924 - 192
241ILEILEPROPROKI4 - 1924 - 192
142ILEILEGLUGLUDD4 - 1934 - 193
242ILEILEGLUGLULJ4 - 1934 - 193
143LEULEUPROPRODD3 - 1923 - 192
243LEULEUPROPROMK3 - 1923 - 192
144ILEILEPROPRODD4 - 1924 - 192
244ILEILEPROPRONL4 - 1924 - 192
145ILEILEPROPRODD4 - 1924 - 192
245ILEILEPROPROSM4 - 1924 - 192
146ILEILEPROPRODD4 - 1924 - 192
246ILEILEPROPROTN4 - 1924 - 192
147ILEILEVALVALEE8 - 1918 - 191
247ILEILEVALVALFF4 - 1914 - 191
148ILEILEGLUGLUEE4 - 1934 - 193
248ILEILEGLUGLUGG4 - 1934 - 193
149ILEILEGLUGLUEE4 - 1934 - 193
249ILEILEGLUGLUIH4 - 1934 - 193
150ILEILEPROPROEE4 - 1924 - 192
250ILEILEPROPROKI4 - 1924 - 192
151ILEILEGLUGLUEE4 - 1934 - 193
251ILEILEGLUGLULJ4 - 1934 - 193
152ILEILEVALVALEE4 - 1914 - 191
252ILEILEVALVALMK4 - 1914 - 191
153ILEILEPROPROEE4 - 1924 - 192
253ILEILEPROPRONL4 - 1924 - 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
158ILEILEPROPROFF4 - 1924 - 192
258ILEILEPROPROKI4 - 1924 - 192
159ILEILEVALVALFF4 - 1914 - 191
259ILEILEVALVALLJ8 - 1918 - 191
160PROPROVALVALFF5 - 1915 - 191
260ARGARGVALVALMK16 - 19116 - 191
161ILEILEPROPROFF4 - 1924 - 192
261ILEILEPROPRONL4 - 1924 - 192
162ILEILEPROPROFF4 - 1924 - 192
262ILEILEPROPROSM4 - 1924 - 192
163ILEILEPROPROFF4 - 1924 - 192
263ILEILEPROPROTN4 - 1924 - 192
164ILEILEGLUGLUGG4 - 1934 - 193
264ILEILEGLUGLUIH4 - 1934 - 193
165ILEILEVALVALGG4 - 1914 - 191
265ILEILEVALVALKI4 - 1914 - 191
166ILEILEGLUGLUGG4 - 1934 - 193
266ILEILEGLUGLULJ4 - 1934 - 193
167ILEILEPROPROGG4 - 1924 - 192
267ILEILEPROPROMK4 - 1924 - 192
168ILEILEPROPROGG4 - 1924 - 192
268ILEILEPROPRONL4 - 1924 - 192
169ILEILEPROPROGG4 - 1924 - 192
269ILEILEPROPROSM4 - 1924 - 192
170ILEILEPROPROGG4 - 1924 - 192
270ILEILEPROPROTN4 - 1924 - 192
171ILEILEVALVALIH4 - 1914 - 191
271ILEILEVALVALKI4 - 1914 - 191
172ILEILEGLUGLUIH4 - 1934 - 193
272ILEILEGLUGLULJ4 - 1934 - 193
173ILEILEPROPROIH4 - 1924 - 192
273ILEILEPROPROMK4 - 1924 - 192
174ILEILEPROPROIH4 - 1924 - 192
274ILEILEPROPRONL4 - 1924 - 192
175ILEILEPROPROIH4 - 1924 - 192
275ILEILEPROPROSM4 - 1924 - 192
176ILEILEPROPROIH4 - 1924 - 192
276ILEILEPROPROTN4 - 1924 - 192
177ILEILEPROPROKI4 - 1924 - 192
277ILEILEPROPROLJ4 - 1924 - 192
178ILEILEPROPROKI4 - 1924 - 192
278ILEILEPROPROMK4 - 1924 - 192
179ILEILEPROPROKI4 - 1924 - 192
279ILEILEPROPRONL4 - 1924 - 192
180ILEILEPROPROKI4 - 1924 - 192
280ILEILEPROPROSM4 - 1924 - 192
181ILEILEPROPROKI4 - 1924 - 192
281ILEILEPROPROTN4 - 1924 - 192
182ILEILEVALVALLJ4 - 1914 - 191
282ILEILEVALVALMK4 - 1914 - 191
183ILEILEPROPROLJ4 - 1924 - 192
283ILEILEPROPRONL4 - 1924 - 192
184ILEILEPROPROLJ4 - 1924 - 192
284ILEILEPROPROSM4 - 1924 - 192
185ILEILEPROPROLJ4 - 1924 - 192
285ILEILEPROPROTN4 - 1924 - 192
186ILEILEPROPROMK4 - 1924 - 192
286ILEILEPROPRONL4 - 1924 - 192
187ILEILEPROPROMK4 - 1924 - 192
287ILEILEPROPROSM4 - 1924 - 192
188ILEILEPROPROMK4 - 1924 - 192
288ILEILEPROPROTN4 - 1924 - 192
189ILEILEPROPRONL4 - 1924 - 192
289ILEILEPROPROSM4 - 1924 - 192
190ILEILEPROPRONL4 - 1924 - 192
290ILEILEPROPROTN4 - 1924 - 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: 22607.686 Da / Num. of mol.: 14
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


Mass: 118.174 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#3: Chemical
ChemComp-UTC / (5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide


Mass: 548.632 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C33H32N4O4 / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1994 / 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: 2.72 Å3/Da / Density % sol: 54.79 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion / 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-ID / Wavelength: 1 Å
DetectorType: RAYONIX MX300-HS / Detector: CCD / Date: Mar 22, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.68→50 Å / Num. obs: 380426 / % possible obs: 99.9 % / Redundancy: 3.9 % / Rmerge(I) obs: 0.08 / Rpim(I) all: 0.046 / Rrim(I) all: 0.092 / Χ2: 1.181 / Net I/σ(I): 8.4 / Num. measured all: 1473470
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
1.68-1.713.70.494189960.7710.2970.5770.64399.9
1.71-1.743.70.437189510.8090.2620.510.693100
1.74-1.773.70.373189850.8520.2240.4360.747100
1.77-1.813.80.328189640.8830.1960.3830.812100
1.81-1.853.80.284189740.9090.170.3310.896100
1.85-1.893.80.244189440.9280.1460.2850.97299.9
1.89-1.943.80.216189900.9390.1290.2521.03299.9
1.94-1.993.90.187189670.9570.110.2171.13299.8
1.99-2.053.90.164189170.9610.0960.1911.18699.9
2.05-2.123.90.148190380.9690.0860.1711.252100
2.12-2.193.90.134189850.9730.0780.1561.381100
2.19-2.2840.123190190.9750.0720.1431.414100
2.28-2.3840.112189880.9790.0650.131.412100
2.38-2.5140.104190120.9820.060.1211.413100
2.51-2.6740.097190680.9830.0560.1131.465100
2.67-2.8740.096190490.9840.0550.1111.647100
2.87-3.1640.083190790.9880.0480.0961.605100
3.16-3.6240.068190920.9910.0390.0791.437100
3.62-4.5640.056191170.9940.0320.0651.243100
4.56-503.90.05192910.9950.0290.0581.03199.5

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation4.66 Å49.85 Å
Translation4.66 Å49.85 Å

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
HKL-2000data scaling
PHASER2.8.3phasing
PDB_EXTRACT3.27data extraction
HKL-2000data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3STL

3stl


Resolution: 1.68→49.9 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.959 / WRfactor Rfree: 0.1911 / WRfactor Rwork: 0.1746 / FOM work R set: 0.8792 / SU B: 1.696 / SU ML: 0.055 / SU R Cruickshank DPI: 0.0825 / SU Rfree: 0.078 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.082 / ESU R Free: 0.078 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.1816 18992 5 %RANDOM
Rwork0.166 ---
obs0.1668 361397 99.65 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 100.55 Å2 / Biso mean: 24.798 Å2 / Biso min: 12.41 Å2
Baniso -1Baniso -2Baniso -3
1-1.06 Å20 Å2-0.34 Å2
2---0.31 Å2-0 Å2
3----0.69 Å2
Refinement stepCycle: final / Resolution: 1.68→49.9 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19413 0 653 1994 22060
Biso mean--39.61 36.64 -
Num. residues----2537
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.01321078
X-RAY DIFFRACTIONr_bond_other_d0.0030.01620471
X-RAY DIFFRACTIONr_angle_refined_deg1.7491.67828615
X-RAY DIFFRACTIONr_angle_other_deg1.531.61547065
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.95252649
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.04423.3371031
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.677153696
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.83715123
X-RAY DIFFRACTIONr_chiral_restr0.0850.22892
X-RAY DIFFRACTIONr_gen_planes_refined0.010.0224112
X-RAY DIFFRACTIONr_gen_planes_other0.0010.024680
Refine LS restraints NCS

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

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A58770.05
12B58770.05
21A58170.06
22C58170.06
31A58110.07
32D58110.07
41A58210.07
42E58210.07
51A57750.06
52F57750.06
61A57920.06
62G57920.06
71A58150.06
72I58150.06
81A58490.06
82K58490.06
91A58580.05
92L58580.05
101A58500.06
102M58500.06
111A58350.07
112N58350.07
121A58420.05
122S58420.05
131A58100.06
132T58100.06
141B58400.05
142C58400.05
151B58400.06
152D58400.06
161B58560.06
162E58560.06
171B57980.06
172F57980.06
181B58440.04
182G58440.04
191B58750.04
192I58750.04
201B58770.05
202K58770.05
211B58790.05
212L58790.05
221B58720.06
222M58720.06
231B58550.06
232N58550.06
241B58920.04
242S58920.04
251B58350.05
252T58350.05
261C58160.08
262D58160.08
271C58200.07
272E58200.07
281C56880.07
282F56880.07
291C58420.05
292G58420.05
301C58230.06
302I58230.06
311C58250.07
312K58250.07
321C58650.06
322L58650.06
331C58780.06
332M58780.06
341C57800.07
342N57800.07
351C57980.06
352S57980.06
361C57860.06
362T57860.06
371D57800.07
372E57800.07
381D56260.06
382F56260.06
391D57410.07
392G57410.07
401D58040.06
402I58040.06
411D57320.08
412K57320.08
421D58260.07
422L58260.07
431D58320.06
432M58320.06
441D57720.07
442N57720.07
451D57780.07
452S57780.07
461D57220.06
462T57220.06
471E56350.06
472F56350.06
481E57670.07
482G57670.07
491E58190.05
492I58190.05
501E57840.07
502K57840.07
511E58530.07
512L58530.07
521E58200.05
522M58200.05
531E57710.06
532N57710.06
541E57630.07
542S57630.07
551E57560.06
552T57560.06
561F58250.06
562G58250.06
571F58480.04
572I58480.04
581F58460.06
582K58460.06
591F57720.07
592L57720.07
601F57660.05
602M57660.05
611F58720.05
612N58720.05
621F58690.05
622S58690.05
631F58370.05
632T58370.05
641G59660.06
642I59660.06
651G58870.06
652K58870.06
661G59580.06
662L59580.06
671G59400.06
672M59400.06
681G59090.06
682N59090.06
691G59370.05
692S59370.05
701G59070.06
702T59070.06
711I57870.06
712K57870.06
721I58360.06
722L58360.06
731I58340.05
732M58340.05
741I58160.05
742N58160.05
751I58250.05
752S58250.05
761I58000.04
762T58000.04
771K58060.06
772L58060.06
781K57910.08
782M57910.08
791K57910.07
792N57910.07
801K57880.05
802S57880.05
811K57680.07
812T57680.07
821L59210.06
822M59210.06
831L58520.07
832N58520.07
841L58860.06
842S58860.06
851L58620.06
852T58620.06
861M58580.06
862N58580.06
871M58690.07
872S58690.07
881M58670.05
882T58670.05
891N58220.06
892S58220.06
901N57750.06
902T57750.06
911S57690.06
912T57690.06
LS refinement shellResolution: 1.684→1.727 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.25 1295 -
Rwork0.24 25758 -
all-27053 -
obs--96.19 %

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