Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 3, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.0332 Å / Relative weight: 1
Reflection
Resolution: 2.9→50 Å / Num. obs: 14673 / % possible obs: 99.7 % / Redundancy: 3.8 % / Biso Wilson estimate: 84.89 Å2 / Rmerge(I) obs: 0.065 / Net I/σ(I): 21.89
Reflection shell
Resolution: 2.9→3 Å / Num. unique all: 1458
-
Processing
Software
Name
Version
Classification
JBluIce-EPICS
- EPICS
datacollection
PHASER
phasing
PHENIX
(phenix.refine: 1.5_2)
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: Crystal form I and II of CurA Hal Resolution: 2.883→40.389 Å / SU ML: 0.42 / σ(F): 1.34 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2874
742
5.07 %
RANDOM
Rwork
0.2583
-
-
-
obs
0.2597
14644
98.81 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 56.448 Å2 / ksol: 0.322 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
12.3491 Å2
0 Å2
2.6497 Å2
2-
-
-18.0835 Å2
-0 Å2
3-
-
-
5.7344 Å2
Refinement step
Cycle: LAST / Resolution: 2.883→40.389 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4930
0
13
5
4948
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.013
5068
X-RAY DIFFRACTION
f_angle_d
1.44
6852
X-RAY DIFFRACTION
f_dihedral_angle_d
16.697
1843
X-RAY DIFFRACTION
f_chiral_restr
0.078
726
X-RAY DIFFRACTION
f_plane_restr
0.005
871
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.8833-3.1059
0.3973
162
0.3556
2658
X-RAY DIFFRACTION
95
3.1059-3.4183
0.3926
147
0.3185
2801
X-RAY DIFFRACTION
100
3.4183-3.9125
0.263
154
0.2824
2786
X-RAY DIFFRACTION
100
3.9125-4.928
0.2497
137
0.2328
2827
X-RAY DIFFRACTION
100
4.928-40.3926
0.2654
142
0.2372
2830
X-RAY DIFFRACTION
99
+
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