8P7N

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

Replaces:  6FU0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97630
Spacegroup name	P 21 21 21
Unit cell lengths	88.890, 119.900, 161.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.872 - 3.200
R-factor	0.1858
Rwork	0.182
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.205
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]	77.872	3.310
High resolution limit [Å]	3.200	3.200
Rpim	0.096	0.326
Number of reflections	29131	2870
<I/σ(I)>	7.24	2.64
Completeness [%]	99.6
Redundancy	4.1
CC(1/2)	0.987	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	10% PEG 6,000 2% PEG 400 15% MPD 0.1M HEPES pH=7.5