8P7K

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

Replaces:  6FEV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-07-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541
Spacegroup name	P 1 21 1
Unit cell lengths	55.034, 81.488, 70.810
Unit cell angles	90.00, 95.00, 90.00

Refinement procedure

Resolution	32.702 - 1.929
R-factor	0.1621
Rwork	0.160
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.826
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]	32.702	2.000
High resolution limit [Å]	1.929	1.930
Rpim	0.052	0.338
Number of reflections	46379	4410
<I/σ(I)>	10.8	2.9
Completeness [%]	98.7
Redundancy	3.5
CC(1/2)	0.995	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	22% Polyacrylic acid 0.02M MgCl2 0.1M HEPES pH=7.5