6H1A

Crystal structure of VX surrogate NEMP 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	56.371, 97.744, 110.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.210 - 1.750
Rwork	0.194
R-free	0.22440
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.210	1.813
High resolution limit [Å]	1.750	1.750
Rmerge	0.070
Rmeas	0.078
Rpim	0.034
Number of reflections	62145
<I/σ(I)>	12.21
Completeness [%]	99.2
Redundancy	5
CC(1/2)	0.999

Crystallization Conditions

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