7L4W

Crystal structure of human monoacylglycerol lipase in complex with compound 2d

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	92.623, 127.215, 135.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.590 - 2.200
R-factor	0.1883
Rwork	0.186
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zun
RMSD bond length	0.007
RMSD bond angle	1.450
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	0.063	0.025
Rmeas	0.065	0.027
Rpim	0.027	0.010	0.465
Total number of observations	294040
Number of reflections	41130	2202	1943
<I/σ(I)>	9.6
Completeness [%]	99.8	99.4	97.1
Redundancy	7.1	6.9	5.2
CC(1/2)		0.999	0.837

Crystallization Conditions

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