8P7M

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

Replaces:  6FOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	P 43 21 2
Unit cell lengths	69.740, 69.740, 186.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.424 - 1.850
R-factor	0.163
Rwork	0.162
R-free	0.18650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.886
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]	28.424	1.920
High resolution limit [Å]	1.850	1.850
Rpim	0.014	0.063
Number of reflections	39668	3811
<I/σ(I)>	36.19	11.23
Completeness [%]	98.2
Redundancy	17.2
CC(1/2)	1.000	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.5M (NH4)2SO4 12% Glycerol 0.1M Tris pH=7.5