4K6G

Crystal structure of CALB from Candida antarctica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-09
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	47.699, 81.642, 71.652
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	50.000 - 1.500
R-factor	0.1906
Rwork	0.190
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.091
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.097	0.083	0.189
Number of reflections	171636
<I/σ(I)>	18.4
Completeness [%]	99.9	99.4	100
Redundancy	3.8	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	287	25% PEG 3350, 0.2M NaAc, 0.1M Tris-Bis pH6.5, vapor diffusion, hanging drop, temperature 287K