7L4U

Crystal structure of human monoacylglycerol lipase in complex with compound 1h

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	2016-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	I 2 2 2
Unit cell lengths	92.528, 127.453, 135.911
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.290 - 2.250
R-factor	0.1971
Rwork	0.195
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zun
RMSD bond length	0.008
RMSD bond angle	1.547
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	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.112	0.029	0.563
Rmeas	0.123	0.032	0.635
Rpim	0.049	0.013	0.285
Total number of observations	208839
Number of reflections	34850	1977	918
<I/σ(I)>	8
Completeness [%]	90.6	96	48.6
Redundancy	6	6.5	3.6
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