3VC3

Crystal structure of beta-cyanoalanine synthase K95A mutant in soybean

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 2 21 21
Unit cell lengths	71.092, 154.325, 198.328
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.205 - 1.766
R-factor	0.1703
Rwork	0.170
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.063
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.766	4.800	1.766
Rmerge	0.120	0.049	0.726
Number of reflections	204348
<I/σ(I)>	7.3
Completeness [%]	96.4	93	98.2
Redundancy	4	4.2	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	279	20% (w/v) PEG-3350, 0.2 M potassium citrate, pH 7.5, vapor diffusion, hanging drop, temperature 279K