4K6K

Crystal structure of CALB mutant D223G 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 21 21 21
Unit cell lengths	46.708, 87.091, 138.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.2364
Rwork	0.235
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.163
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	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.118	0.074	0.453
Number of reflections	71410
<I/σ(I)>	13.7
Completeness [%]	94.2	95.3	95.8
Redundancy	6.3	6.2	6.2

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