2Q6U

SeMet-substituted form of NikD

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-12-02
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.9791, 0.9794, 0.9500, 1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	78.520, 96.120, 78.050
Unit cell angles	90.00, 118.49, 90.00

Refinement procedure

Resolution	20.110 - 1.750
Rwork	0.191
R-free	0.22800
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.590
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.070	0.054	0.425
Number of reflections	50708
<I/σ(I)>	12.6
Completeness [%]	99.3	97.7	95.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	30% PEG-1500, 50 mM HEPES, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	30% PEG-1500, 50 mM HEPES, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	30% PEG-1500, 50 mM HEPES, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K