1F89

Crystal structure of Saccharomyces cerevisiae Nit3, a member of branch 10 of the nitrilase superfamily

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-04-14
Detector	ADSC QUANTUM 4r
Spacegroup name	P 1 21 1
Unit cell lengths	73.523, 53.492, 80.985
Unit cell angles	90.00, 112.43, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.229 *
Rwork	0.229
R-free	0.25800
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.536
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.096	0.429
Number of reflections	24505
Completeness [%]	81.4	35.7
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	PEG 8000, HEPES, Magnesium chloride, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3 (mg/ml)
2	1	reservoir	PEG8000	10 (%)
3	1	reservoir	HEPES	100 (mM)
4	1	reservoir		5 (mM)