Resolution: 1.7→29.98 Å / Num. obs: 38398 / % possible obs: 100 % / Redundancy: 9.4 % / Rmerge(I) obs: 0.089 / Rsym value: 0.089 / Net I/σ(I): 4.4
Reflection shell
Diffraction-ID: 1,2
Resolution (Å)
% possible obs (%)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Rsym value
1.7-1.74
100
9.6
0.513
1.3
2808
0.513
1.74-1.79
100
9.6
0.426
1.7
2698
0.426
1.79-1.84
100
9.6
0.355
2
2645
0.355
1.84-1.9
100
9.6
0.262
2.8
2577
0.262
1.9-1.96
100
9.5
0.23
3
2504
0.23
1.96-2.03
100
9.6
0.187
3.8
2429
0.187
2.03-2.11
100
9.6
0.147
4.7
2325
0.147
2.11-2.19
100
9.6
0.134
5.2
2241
0.134
2.19-2.29
100
9.5
0.112
6
2172
0.112
2.29-2.4
100
9.5
0.096
6.6
2086
0.096
2.4-2.53
100
9.5
0.092
6.9
1979
0.092
2.53-2.69
100
9.4
0.097
6.4
1884
0.097
2.69-2.87
100
9.4
0.094
6.4
1774
0.094
2.87-3.1
100
9.4
0.081
7.5
1652
0.081
3.1-3.4
100
9.3
0.073
8.3
1548
0.073
3.4-3.8
100
9.2
0.066
8.4
1384
0.066
3.8-4.39
100
9.1
0.063
8.2
1256
0.063
4.39-5.38
100
8.8
0.061
7.3
1076
0.061
5.38-7.6
100
8.5
0.057
8.2
854
0.057
7.6-29.98
98.1
7.3
0.068
7.2
506
0.068
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.2.0005
refinement
SCALA
datascaling
PDB_EXTRACT
1.601
dataextraction
MOSFLM
datareduction
CCP4
(SCALA)
datascaling
SOLVE
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.7→29.98 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.963 / SU B: 2.776 / SU ML: 0.046 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.072 / ESU R Free: 0.071 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. THERE MAY BE A MINOR DUAL CONFORMATION FROM RESIDUE 104 TO RESIDUE 116. THE SIDE CHAIN OF TYR110 CAN BE MODEL IN TWO ORIENTATION. IN ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. THERE MAY BE A MINOR DUAL CONFORMATION FROM RESIDUE 104 TO RESIDUE 116. THE SIDE CHAIN OF TYR110 CAN BE MODEL IN TWO ORIENTATION. IN THIS MODEL ONLY ONE MODEL IS BUILT AND FIT IN THE DENSITY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.175
1937
5 %
RANDOM
Rwork
0.155
-
-
-
all
0.156
-
-
-
obs
-
36426
99.98 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 20.293 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.19 Å2
0 Å2
0 Å2
2-
-
-1.19 Å2
0 Å2
3-
-
-
2.38 Å2
Refinement step
Cycle: LAST / Resolution: 1.7→29.98 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1758
0
0
240
1998
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
1826
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1620
X-RAY DIFFRACTION
r_angle_refined_deg
1.304
1.937
2481
X-RAY DIFFRACTION
r_angle_other_deg
1.272
3
3753
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.933
5
224
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.219
24.624
93
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.866
15
298
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.404
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.085
0.2
268
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
2061
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
400
X-RAY DIFFRACTION
r_nbd_refined
0.225
0.2
417
X-RAY DIFFRACTION
r_nbd_other
0.165
0.2
1576
X-RAY DIFFRACTION
r_nbtor_refined
0.192
0.2
923
X-RAY DIFFRACTION
r_nbtor_other
0.084
0.2
1031
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.151
0.2
157
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.096
0.2
3
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.136
0.2
30
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.162
0.2
16
X-RAY DIFFRACTION
r_mcbond_it
2.192
3
1164
X-RAY DIFFRACTION
r_mcbond_other
0.467
3
450
X-RAY DIFFRACTION
r_mcangle_it
2.797
5
1748
X-RAY DIFFRACTION
r_scbond_it
4.702
8
826
X-RAY DIFFRACTION
r_scangle_it
6.349
11
730
LS refinement shell
Resolution: 1.7→1.744 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.243
137
-
Rwork
0.187
2665
-
obs
-
-
100 %
Refinement TLS params.
Method: refined / Origin x: 21.1713 Å / Origin y: 44.5958 Å / Origin z: 23.1674 Å
11
12
13
21
22
23
31
32
33
T
-0.0501 Å2
0.0092 Å2
-0.0148 Å2
-
-0.0394 Å2
0.0185 Å2
-
-
-0.0208 Å2
L
0.6991 °2
0.0316 °2
-0.0879 °2
-
1.0757 °2
0.1637 °2
-
-
0.5274 °2
S
0.0041 Å °
-0.0318 Å °
0.0222 Å °
0.0007 Å °
0.0172 Å °
0.0501 Å °
-0.0116 Å °
-0.0118 Å °
-0.0213 Å °
+
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