SEQUENCE THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...SEQUENCE THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
Resolution: 2→29.323 Å / Num. obs: 11181 / % possible obs: 99.9 % / Redundancy: 3.6 % / Biso Wilson estimate: 20.2 Å2 / Rmerge(I) obs: 0.085 / Rsym value: 0.085 / Net I/σ(I): 6.7
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
2-2.05
3.6
0.287
2.6
2855
785
0.287
100
2.05-2.11
3.6
0.276
2.7
2892
795
0.276
100
2.11-2.17
3.6
0.229
3.3
2827
777
0.229
100
2.17-2.24
3.7
0.224
3.3
2753
752
0.224
100
2.24-2.31
3.6
0.19
3.6
2632
728
0.19
100
2.31-2.39
3.6
0.16
4.6
2504
688
0.16
100
2.39-2.48
3.6
0.154
4.6
2520
696
0.154
100
2.48-2.58
3.6
0.145
5.1
2333
641
0.145
100
2.58-2.7
3.6
0.13
5.6
2332
643
0.13
100
2.7-2.83
3.6
0.095
7.4
2185
607
0.095
100
2.83-2.98
3.6
0.086
8.3
2034
565
0.086
100
2.98-3.16
3.6
0.071
9.3
1981
550
0.071
100
3.16-3.38
3.5
0.068
9.3
1847
521
0.068
100
3.38-3.65
3.6
0.062
9.2
1747
491
0.062
100
3.65-4
3.5
0.058
10.2
1597
450
0.058
100
4-4.47
3.5
0.049
11.5
1429
410
0.049
100
4.47-5.16
3.5
0.048
12.4
1257
363
0.048
100
5.16-6.32
3.4
0.06
11
1065
317
0.06
100
6.32-8.94
3.2
0.055
9.9
820
256
0.055
99.6
8.94-29.33
3
0.044
13.1
433
146
0.044
94.3
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
REFMAC
5.2.0005
refinement
SCALA
datascaling
PDB_EXTRACT
2
dataextraction
MOSFLM
datareduction
CCP4
(SCALA)
datascaling
SOLVE
phasing
Refinement
Method to determine structure: MAD / Resolution: 2→29.323 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.928 / SU B: 7.727 / SU ML: 0.115 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.181 / ESU R Free: 0.169 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. 4. RESIDUES 117-119 ARE DISORDERED AND WERE NOT MODELED. 5. GLYCEROL ADDED BASED ON CRYSTALLIZATION CONDITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.227
531
4.8 %
RANDOM
Rwork
0.167
-
-
-
obs
0.17
11154
99.86 %
-
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: 21.701 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.32 Å2
0 Å2
0 Å2
2-
-
-1.85 Å2
0 Å2
3-
-
-
3.17 Å2
Refinement step
Cycle: LAST / Resolution: 2→29.323 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1224
0
6
170
1400
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.021
1273
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
1145
X-RAY DIFFRACTION
r_angle_refined_deg
1.447
1.943
1731
X-RAY DIFFRACTION
r_angle_other_deg
0.856
3
2645
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.354
5
158
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.235
23.651
63
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.036
15
206
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.386
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.091
0.2
193
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1429
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
269
X-RAY DIFFRACTION
r_nbd_refined
0.211
0.2
203
X-RAY DIFFRACTION
r_nbd_other
0.182
0.2
1106
X-RAY DIFFRACTION
r_nbtor_refined
0.175
0.2
610
X-RAY DIFFRACTION
r_nbtor_other
0.085
0.2
750
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.154
0.2
118
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.226
0.2
25
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.287
0.2
109
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.22
0.2
14
X-RAY DIFFRACTION
r_mcbond_it
2.219
3
837
X-RAY DIFFRACTION
r_mcbond_other
0.524
3
320
X-RAY DIFFRACTION
r_mcangle_it
3.021
5
1238
X-RAY DIFFRACTION
r_scbond_it
5.22
8
550
X-RAY DIFFRACTION
r_scangle_it
6.709
11
490
LS refinement shell
Resolution: 2→2.052 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.237
38
-
Rwork
0.178
745
-
obs
-
783
100 %
Refinement TLS params.
Method: refined / Origin x: 46.597 Å / Origin y: 7.897 Å / Origin z: 7.062 Å
11
12
13
21
22
23
31
32
33
T
-0.0614 Å2
0.0123 Å2
0.0008 Å2
-
-0.0376 Å2
-0.001 Å2
-
-
-0.029 Å2
L
1.0167 °2
-0.2942 °2
0.1113 °2
-
1.6542 °2
0.0984 °2
-
-
0.649 °2
S
-0.058 Å °
-0.08 Å °
0.0868 Å °
0.1033 Å °
0.0462 Å °
0.0254 Å °
0.0015 Å °
0.014 Å °
0.0119 Å °
Refinement TLS group
Selection: ALL
+
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