4DTW

cytochrome P450 BM3h-8C8 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	2011-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	58.606, 146.249, 64.064
Unit cell angles	90.00, 97.51, 90.00

Refinement procedure

Resolution	38.870 - 1.800
R-factor	0.1949
Rwork	0.192
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dtz
RMSD bond length	0.023
RMSD bond angle	1.971
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]	38.874	38.874	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.033	0.580
Total number of observations		6742	32300
Number of reflections	91179
<I/σ(I)>	9	14.8	1.1
Completeness [%]	92.5	87.4	95
Redundancy	2.4	2.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	300	0.1 M Tris, pH 8.5, 0.2 M MgCl2, 22 % PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 300K