4DUA

cytochrome P450 BM3h-9D7 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	2010-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	58.831, 152.297, 61.785
Unit cell angles	90.00, 94.58, 90.00

Refinement procedure

Resolution	38.380 - 2.000
R-factor	0.1625
Rwork	0.160
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dub
RMSD bond length	0.023
RMSD bond angle	1.896
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]	39.173	39.173	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.031	0.607
Total number of observations		7658	36635
Number of reflections	71112
<I/σ(I)>	10.1	17	1.2
Completeness [%]	97.5	96.6	97.7
Redundancy	3.4	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