6BQ0

Structure of human monoacylglycerol lipase bound to a covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	86.310, 126.620, 138.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.880 - 2.000
R-factor	0.1804
Rwork	0.179
R-free	0.21360
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6ax1
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.086	0.048	0.839
Total number of observations	315405
Number of reflections	51178	5325	5037
<I/σ(I)>	10.4
Completeness [%]	99.8	99.6	99.6
Redundancy	6.2	5.7	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.07M sodium cacodylate pH 5.1-5.9 and 33-51% MPD