Monochromator: Double Crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.742575 Å / Relative weight: 1
Reflection
Resolution: 1.9→50 Å / Num. obs: 14364 / % possible obs: 99.96 % / Redundancy: 60.45 % / Biso Wilson estimate: 26.5 Å2 / Rsym value: 0.048 / Net I/σ(I): 86.21
Reflection shell
Resolution: 1.9→1.97 Å / Redundancy: 0.78 % / Mean I/σ(I) obs: 27.43 / Num. unique all: 2772 / Rsym value: 0.122 / % possible all: 99.93
-
Processing
Software
Name
Version
Classification
DENZO
datareduction
SCALEPACK
datascaling
SHELX
modelbuilding
autoSHARP
phasing
SOLOMON
phasing
REFMAC
5.2.0001
refinement
SHELX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.9→42.87 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.953 / SU B: 3.733 / SU ML: 0.059 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.104 / ESU R Free: 0.103 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1). HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2). SS BOND BETWEEN CYS 35 AND CYS 62 IS MODELLED AS HALF OCCUPANCY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17058
720
5 %
RANDOM
Rwork
0.13416
-
-
-
obs
0.13609
13625
99.99 %
-
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: 18.317 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.15 Å2
0.07 Å2
0 Å2
2-
-
0.15 Å2
0 Å2
3-
-
-
-0.22 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→42.87 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1188
0
9
108
1305
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.021
1258
X-RAY DIFFRACTION
r_bond_other_d
0.008
0.02
1075
X-RAY DIFFRACTION
r_angle_refined_deg
1.605
1.924
1708
X-RAY DIFFRACTION
r_angle_other_deg
0.941
3
2507
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.264
5
145
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.633
23.438
64
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.468
15
195
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.45
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.109
0.2
178
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
1388
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
268
X-RAY DIFFRACTION
r_nbd_refined
0.199
0.2
207
X-RAY DIFFRACTION
r_nbd_other
0.19
0.2
1053
X-RAY DIFFRACTION
r_nbtor_other
0.084
0.2
680
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.156
0.2
88
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.166
0.2
12
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.237
0.2
46
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.259
0.2
12
X-RAY DIFFRACTION
r_mcbond_it
2.227
3
761
X-RAY DIFFRACTION
r_mcbond_other
0.634
3
301
X-RAY DIFFRACTION
r_mcangle_it
3.168
5
1207
X-RAY DIFFRACTION
r_scbond_it
4.95
8
567
X-RAY DIFFRACTION
r_scangle_it
6.652
11
501
LS refinement shell
Resolution: 1.9→1.95 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.188
43
3.99 %
Rwork
0.105
1036
-
Refinement TLS params.
Method: refined / Origin x: 26.466 Å / Origin y: 26.07 Å / Origin z: -0.084 Å
11
12
13
21
22
23
31
32
33
T
-0.0332 Å2
0.011 Å2
0.0061 Å2
-
-0.0305 Å2
0.0056 Å2
-
-
-0.0198 Å2
L
0.727 °2
-0.1209 °2
-0.0688 °2
-
1.3781 °2
0.5684 °2
-
-
0.9496 °2
S
-0.043 Å °
-0.0205 Å °
-0.0447 Å °
0.0076 Å °
0.0064 Å °
0.0671 Å °
0.0852 Å °
-0.0009 Å °
0.0366 Å °
Refinement TLS group
Selection: ALL
+
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