2RGZ

Ensemble refinement of the protein crystal structure of human heme oxygenase-2 C127A (HO-2) with bound heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	74.977, 85.094, 97.846
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.020 - 2.610
Rwork	0.161
R-free	0.24900
Structure solution method	Multi-conformer re-refinement
Starting model (for MR)	2qpp
RMSD bond length	0.008
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.413	42.413	2.400
High resolution limit [Å]	2.320	5.000	2.320
Rmerge	0.083	0.049	0.715
Number of reflections	24030
<I/σ(I)>	16.268		0.776
Completeness [%]	85.6	99.8	27.4
Redundancy	11.6	13.5	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Protein solution (5 mg/ml Protein, 1:1 ratio Heme, 2% DMSO, 0.050 M Potassium chloride, 0.050 M Tris-HCl pH 7.5) mixed in a 1.5:1 ratio with the Well solution (33% PEG DME 500, 0.020 M Magnesium chloride, 0.10 M HEPES pH 7.5). Cryoprotected with well solution, VAPOR DIFFUSION, HANGING DROP, temperature 277K