7L4T

Crystal structure of human monoacylglycerol lipase in complex with compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	91.818, 127.378, 136.084
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.770 - 2.200
R-factor	0.1786
Rwork	0.176
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zun
RMSD bond length	0.006
RMSD bond angle	1.227
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.100	0.032	0.968
Rmeas	0.097	0.034
Rpim	0.040	0.013	0.436
Total number of observations	289576
Number of reflections	40679	2179	1988
<I/σ(I)>	8.1
Completeness [%]	99.8	99.6	98
Redundancy	7.1	7.1	5.4
CC(1/2)		0.999	0.838

Crystallization Conditions

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