Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 1.09→25 Å / Num. obs: 88243 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 9.6 % / Rmerge(I) obs: 0.066 / Net I/σ(I): 32.6
Reflection shell
Resolution: 1.09→1.11 Å / Redundancy: 6.4 % / Rmerge(I) obs: 0.795 / Mean I/σ(I) obs: 2.4 / % possible all: 95.7
-
Processing
Software
Name
Version
Classification
PHENIX
(phenix.refine: 1.9_1692)
refinement
HKL-3000
phasing
HKL-3000
datascaling
SBC-Collect
datacollection
SHARP
phasing
ARP
modelbuilding
Coot
modelbuilding
Refinement
Method to determine structure: MAD / Resolution: 1.09→24.712 Å / SU ML: 0.08 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 11.89 / Stereochemistry target values: ML Details: Hydrogen atoms were added in riding positions. The mFo-DFc difference map shows a strong peak near His82, which is possibly a disordered citrate molecule.
Rfactor
Num. reflection
% reflection
Rfree
0.1376
1782
2.02 %
Rwork
0.1279
-
-
obs
0.1281
88155
99.35 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.09→24.712 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1496
0
39
260
1795
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.011
1676
X-RAY DIFFRACTION
f_angle_d
1.514
2326
X-RAY DIFFRACTION
f_dihedral_angle_d
16.783
586
X-RAY DIFFRACTION
f_chiral_restr
0.092
269
X-RAY DIFFRACTION
f_plane_restr
0.01
314
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.09-1.1399
0.2196
218
0.2118
10215
X-RAY DIFFRACTION
95
1.1399-1.2
0.1505
217
0.1453
10708
X-RAY DIFFRACTION
100
1.2-1.2752
0.1353
224
0.1223
10769
X-RAY DIFFRACTION
100
1.2752-1.3736
0.1361
222
0.1118
10787
X-RAY DIFFRACTION
100
1.3736-1.5119
0.1084
218
0.0962
10819
X-RAY DIFFRACTION
100
1.5119-1.7306
0.1208
233
0.0942
10847
X-RAY DIFFRACTION
100
1.7306-2.1802
0.1273
219
0.1113
10957
X-RAY DIFFRACTION
100
2.1802-24.7178
0.1446
231
0.1446
11271
X-RAY DIFFRACTION
100
+
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