4DUD

cytochrome P450 BM3h-2G9C6 MRI sensor, no ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.729, 153.303, 60.978
Unit cell angles	90.00, 94.68, 90.00

Refinement procedure

Resolution	29.808 - 1.850
R-factor	0.1685
Rwork	0.166
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ij2
RMSD bond length	0.024
RMSD bond angle	1.951
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP ((ccp4 6.1))
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.808	29.808	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.023	0.593
Total number of observations		10177	46495
Number of reflections	89987
<I/σ(I)>	9.7	21	1.1
Completeness [%]	98.6	97.6	99.1
Redundancy	3.5	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	300	0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K