6G21

Crystal structure of an esterase from Aspergillus oryzae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.920
Spacegroup name	P 63
Unit cell lengths	119.472, 119.472, 142.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.720 - 2.100
R-factor	0.15584
Rwork	0.154
R-free	0.19429
Structure solution method	SIRAS
RMSD bond length	0.016
RMSD bond angle	1.743
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CRANK
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.720	2.770	2.150
High resolution limit [Å]	2.100	2.700	2.100
Rmerge	0.099		0.740
Rmeas			0.780
Rpim			0.250
Number of reflections	67326	2299	4509
<I/σ(I)>	25.6	3.5	4.8
Completeness [%]	100.0		100
Redundancy	18.5	11.5	19.2
CC(1/2)		0.862	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	ammonium sulphate, Tris buffer
2	VAPOR DIFFUSION, SITTING DROP		293	lithium sulphate, tris buffer,CRYSTALS SOAKED IN 5mM KPTCL4