8P7S

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

Replaces:  6FW1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-05-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	P 43 21 2
Unit cell lengths	69.540, 69.540, 185.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.770 - 1.770
R-factor	0.159
Rwork	0.158
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.923
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]	33.770	1.840
High resolution limit [Å]	1.770	1.770
Rpim	0.100	0.121
Number of reflections	45145	4428
<I/σ(I)>	30.97	12.07
Completeness [%]	99.9
Redundancy	11.8
CC(1/2)	0.888	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.0M (NH4)2SO4 12% Glycerol 0.1M Tris pH=7.5