8P7U

The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes

Replaces:  6G23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.27242
Spacegroup name	P 43 21 2
Unit cell lengths	69.690, 69.690, 187.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.120 - 1.380
R-factor	0.171
Rwork	0.171
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.018
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.120	1.420
High resolution limit [Å]	1.376	1.380
Rpim	0.051	0.274
Number of reflections	96151	9438
<I/σ(I)>	6.87
Completeness [%]	99.2	98.7
Redundancy	6.5
CC(1/2)	0.992	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.5M (NH4)2SO4 12% Glycerol 0.1M Tris pH=8.0