4DTZ

cytochrome P450 BM3h-8C8 MRI sensor bound to dopamine

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	2011-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	58.701, 146.371, 63.983
Unit cell angles	90.00, 97.59, 90.00

Refinement procedure

Resolution	37.390 - 1.550
R-factor	0.1797
Rwork	0.177
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ij2
RMSD bond length	0.027
RMSD bond angle	2.219
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]	38.671	38.671	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.025	0.448
Total number of observations		12568	57163
Number of reflections	147733
<I/σ(I)>	11.8	20.8	1.7
Completeness [%]	95.7	92.4	98.1
Redundancy	2.6	2.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	300	0.1 M Tris, pH 8.2, 0.2 M MgCl2, 20 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K