8P7T

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

Replaces:  6G0M

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	P 43 21 2
Unit cell lengths	69.450, 69.450, 186.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.192 - 1.800
R-factor	0.1598
Rwork	0.159
R-free	0.18370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.867
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	1.860
High resolution limit [Å]	1.770	1.800
Rpim	0.020	0.136
Number of reflections	45114	4018
<I/σ(I)>	22.59	5.53
Completeness [%]	97.2
Redundancy	20
CC(1/2)	0.999	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	1.5M (NH4)2SO4 17% Glycerol 0.1M Tris pH=8.5