4NCQ

Crystal structure of NiSOD H1A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-15
Detector	ADSC
Wavelength(s)	0.91840
Spacegroup name	C 2 2 21
Unit cell lengths	59.950, 110.742, 111.861
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.930 - 2.080
R-factor	0.1871
Rwork	0.185
R-free	0.23750
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDB 3GX4
RMSD bond length	0.007
RMSD bond angle	0.943
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.070	4.460	2.070
Rmerge	0.068	0.034	0.648
Number of reflections	20104
<I/σ(I)>	8.7
Completeness [%]	89.4	99.3	90.8
Redundancy	4.4	4.7	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	25% PEG 550 MME, 0.05 M CaCl2, 0.1 M Bis-Tris, pH 6.5, vapor diffusion, hanging drop, temperature 293K