8P7V

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

Replaces:  6G3L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-10-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	P 43 21 2
Unit cell lengths	69.700, 69.700, 186.479
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.463 - 1.737
R-factor	0.1683
Rwork	0.167
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.892
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]	25.463	1.800
High resolution limit [Å]	1.737	1.740
Rpim	0.024	0.201
Number of reflections	47579	4555
<I/σ(I)>	20.05	3.92
Completeness [%]	98.3
Redundancy	20
CC(1/2)	0.999	0.895

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