4DUC

cytochrome P450 BM3h-2G9 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	58.655, 153.748, 60.978
Unit cell angles	90.00, 94.82, 90.00

Refinement procedure

Resolution	29.220 - 1.920
R-factor	0.187
Rwork	0.185
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ij2
RMSD bond length	0.022
RMSD bond angle	1.910
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]	29.224	29.224	2.020
High resolution limit [Å]	1.920	6.070	1.920
Rmerge		0.021	0.425
Total number of observations		9150	28129
Number of reflections	78209
<I/σ(I)>	6.3	20.1	1.1
Completeness [%]	95.5	97.7	78.9
Redundancy	3.4	3.5	3

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