3ZWI

RECOMBINANT NATIVE CYTOCHROME C PRIME FROM ALCALIGENES XYLOSOXIDANS: CARBON MONOOXIDE BOUND AT 1.25 A:UNRESTRAINT REFINEMENT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX10.1
Synchrotron site	SRS
Beamline	PX10.1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-12
Detector	MARRESEARCH
Spacegroup name	P 65 2 2
Unit cell lengths	53.914, 53.914, 180.864
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.250
R-factor	0.1402
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yld
RMSD bond length	0.014
RMSD bond angle	0.035
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.900	1.290
High resolution limit [Å]	1.250	1.250
Rmerge	0.080	0.190
Number of reflections	40961
<I/σ(I)>	22	3.5
Completeness [%]	97.8	81.2
Redundancy	6.6	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		AMMONIUM SULPHATE, HEPES BUFFER., pH 7.5