4DUB

cytochrome P450 BM3h-9D7 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	2010-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.912, 153.578, 61.098
Unit cell angles	90.00, 95.10, 90.00

Refinement procedure

Resolution	38.580 - 1.700
R-factor	0.166
Rwork	0.164
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ij2
RMSD bond length	0.028
RMSD bond angle	2.094
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]	39.143	39.143	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.023	0.663
Total number of observations		12699	59230
Number of reflections	115485
<I/σ(I)>	13.7	22.1	1.2
Completeness [%]	97.7	96.8	97.9
Redundancy	3.5	3.4	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