1RTT

Crystal structure determination of a putative NADH-dependent reductase using sulfur anomalous signal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-01
Detector	BRANDEIS - B4
Wavelength(s)	1.70
Spacegroup name	I 2 2 2
Unit cell lengths	66.071, 70.386, 85.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.040 - 1.280
R-factor	0.211
Rwork	0.211
R-free	0.22800
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.400
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	CNS (1.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	33.040
High resolution limit [Å]	1.280
Rmerge	0.036
Number of reflections	44069
<I/σ(I)>	21.2
Completeness [%]	85.3
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Calcium acetate, Sodium Cacodylate, PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Calcium acetate, Sodium Cacodylate, PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Calcium acetate, Sodium Cacodylate, PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K