6H18

Crystal structure of sarin surrogate NIMP inhibited recombinant human bile salt activated lipase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	55.702, 98.055, 110.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.430 - 1.850
Rwork	0.198
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f6w
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.430	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.094
Rmeas	0.109
Rpim	0.053
Number of reflections	52277	5101
<I/σ(I)>	7.88
Completeness [%]	99.2	98.49
Redundancy	4	4.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 8000, cacodylate, Zinc Acetate