3TGM

X-Ray Crystal Structure of Human Heme Oxygenase-1 in Complex with 1-(1H-imidazol-1-yl)-4,4-diphenyl-2 butanone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979300
Spacegroup name	P 21 21 21
Unit cell lengths	54.610, 74.980, 115.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.820 - 2.850
R-factor	0.22516
Rwork	0.223
R-free	0.26377
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1N3U Chain A
RMSD bond length	0.006
RMSD bond angle	0.910
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	19.820	2.800
High resolution limit [Å]	2.750	10.000	2.750
Rmerge	0.099	0.027	0.972
Number of reflections	11070
<I/σ(I)>	9.26	24.8	1.4
Completeness [%]	96.1	82.4	97.2
Redundancy	2.63		2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	100 mM HEPES (pH 7.5), 2.2 M ammonium sulfate, 0.95% 1,6-hexanediol, VAPOR DIFFUSION, SITTING DROP, temperature 295K