Resolution: 1.8→29.934 Å / Num. obs: 54677 / % possible obs: 100 % / Redundancy: 7.3 % / Biso Wilson estimate: 17.486 Å2 / Rmerge(I) obs: 0.114 / Rsym value: 0.114 / Net I/σ(I): 5
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
1.8-1.85
7.3
0.558
1.4
29118
3969
0.558
100
1.85-1.9
7.3
0.453
1.7
28489
3880
0.453
100
1.9-1.95
7.3
0.374
2
27786
3784
0.374
100
1.95-2.01
7.4
0.301
2.5
26985
3662
0.301
100
2.01-2.08
7.3
0.252
3
26239
3570
0.252
100
2.08-2.15
7.4
0.214
3.5
25472
3449
0.214
100
2.15-2.23
7.4
0.188
4
24460
3321
0.188
100
2.23-2.32
7.4
0.173
4.2
23945
3257
0.173
100
2.32-2.43
7.4
0.154
4.8
22676
3077
0.154
100
2.43-2.55
7.4
0.132
5.4
21686
2944
0.132
100
2.55-2.68
7.3
0.119
6
20779
2829
0.119
100
2.68-2.85
7.3
0.107
6.3
19638
2677
0.107
100
2.85-3.04
7.3
0.096
6.9
18337
2507
0.096
100
3.04-3.29
7.3
0.085
7.6
17260
2380
0.085
100
3.29-3.6
7.2
0.073
8.6
15718
2170
0.073
100
3.6-4.02
7.2
0.068
9.1
14337
1991
0.068
100
4.02-4.65
7.1
0.067
8.8
12617
1780
0.067
100
4.65-5.69
7
0.071
8.4
10510
1511
0.071
100
5.69-8.05
6.7
0.079
7.4
8078
1209
0.079
100
8.05-29.93
6
0.07
7.2
4282
710
0.07
98
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.4.0067
refinement
PHENIX
refinement
SHELX
phasing
MolProbity
3beta29
modelbuilding
SCALA
datascaling
PDB_EXTRACT
3.004
dataextraction
MOSFLM
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.8→29.934 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.943 / SU B: 2.34 / SU ML: 0.075 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.124 / ESU R Free: 0.12 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. CITRATE (CIT) AND PEG-4000 (1PE) MOLECULES FROM THE CRYSTALLIZATION/CRYO SOLUTIONS ARE MODELED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.208
2772
5.1 %
RANDOM
Rwork
0.168
-
-
-
obs
0.17
54610
99.96 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 16.944 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.36 Å2
0 Å2
0 Å2
2-
-
0.36 Å2
0 Å2
3-
-
-
-0.72 Å2
Refinement step
Cycle: LAST / Resolution: 1.8→29.934 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4254
0
29
680
4963
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
4566
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
3093
X-RAY DIFFRACTION
r_angle_refined_deg
1.739
1.965
6231
X-RAY DIFFRACTION
r_angle_other_deg
1.519
3
7581
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.605
5
591
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.396
24.36
211
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.437
15
779
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.327
15
24
X-RAY DIFFRACTION
r_chiral_restr
0.101
0.2
687
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.021
5136
X-RAY DIFFRACTION
r_gen_planes_other
0.004
0.02
938
X-RAY DIFFRACTION
r_mcbond_it
1.375
2
2784
X-RAY DIFFRACTION
r_mcbond_other
0.296
2
1117
X-RAY DIFFRACTION
r_mcangle_it
2.439
4
4535
X-RAY DIFFRACTION
r_scbond_it
4.089
6
1782
X-RAY DIFFRACTION
r_scangle_it
5.898
8
1671
LS refinement shell
Resolution: 1.8→1.847 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.256
167
-
Rwork
0.192
3800
-
all
-
3967
-
obs
-
-
100 %
+
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