7L50

Crystal structure of human monoacylglycerol lipase in complex with compound 4f

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	62.894, 127.168, 119.675
Unit cell angles	90.00, 73.67, 90.00

Refinement procedure

Resolution	48.191 - 2.300
Rwork	0.239
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zun
RMSD bond length	0.004
RMSD bond angle	1.127
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.060	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.123	0.728
Rmeas	0.143	0.854
Rpim	0.072	0.439
Number of reflections	79270	4493
<I/σ(I)>	4.1
Completeness [%]	98.9	97.9
Redundancy	3.9	3.7
CC(1/2)	0.994	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M NaOAc pH 5.5, 32-38% MPD