8P7F

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

Replaces:  6FEE

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	2013-11-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	79.700, 93.670, 44.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.261 - 2.000
R-factor	0.2062
Rwork	0.204
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.796
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.261	2.071
High resolution limit [Å]	2.000	2.000
Number of reflections	23037	2273
<I/σ(I)>	12.5
Completeness [%]	98.9
Redundancy	5.3
CC(1/2)	0.750	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	12% PEG 6,000 5% MPD 0.1M HEPES pH=7.5