8P7H

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

Replaces:  6FEF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2014-08-01
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	69.669, 69.669, 186.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.919 - 1.774
R-factor	0.159
Rwork	0.158
R-free	0.18940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.838
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]	25.919	1.840
High resolution limit [Å]	1.770	1.770
Number of reflections	44626	4284
<I/σ(I)>	22.9
Completeness [%]	97.9
Redundancy	17
CC(1/2)	0.952	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	1.5M (NH4)2SO4 17% Glycerol 0.1M Tris pH=7.5