4KE9

Crystal structure of Monoglyceride lipase from Bacillus sp. H257 in complex with an 1-stearyol glycerol analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	76.857, 80.287, 85.712
Unit cell angles	90.00, 100.02, 90.00

Refinement procedure

Resolution	43.661 - 2.200
R-factor	0.2248
Rwork	0.223
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.840
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.661	43.661	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.083	0.557
Number of reflections	48702
<I/σ(I)>	9	7.1	0.9
Completeness [%]	93.2	94.2	68.4
Redundancy	7	6.8	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	293	0.1 M citric acid pH 5.0 and 22% PEG 3350, VAPOR DIFFUSION, temperature 293K