4DUF

cytochrome P450 BM3h-2G9 MRI sensor bound to serotonin

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	2010-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	79.691, 150.492, 87.707
Unit cell angles	90.00, 90.32, 90.00

Refinement procedure

Resolution	29.440 - 1.800
R-factor	0.1651
Rwork	0.163
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ij2
RMSD bond length	0.026
RMSD bond angle	2.069
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]	29.573	29.573	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.023	0.513
Total number of observations		21425	87418
Number of reflections	186916
<I/σ(I)>	11.5	22.8	0.1
Completeness [%]	98.1	98.2	96
Redundancy	3.5	3.6	3.3

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