6H0V

Crystal structure of tabun surrogate NEDPA inhibited recombinant human bile salt activated lipase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-20
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	54.330, 97.750, 110.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 2.200
R-factor	0.1969
Rwork	0.195
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f6w
RMSD bond length	0.008
RMSD bond angle	0.921
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.110	2.279
High resolution limit [Å]	2.200	2.200
Number of reflections	28933	2882
<I/σ(I)>	13.52	5.21
Completeness [%]	94.4	95.15
Redundancy	4	4.1

Crystallization Conditions

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