4DUE

cytochrome P450 BM3h-2G9C6 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	2011-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	58.609, 148.416, 64.029
Unit cell angles	90.00, 98.88, 90.00

Refinement procedure

Resolution	38.410 - 1.700
R-factor	0.17
Rwork	0.168
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dud
RMSD bond length	0.027
RMSD bond angle	2.159
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]	38.410	38.410	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.020	0.651
Total number of observations		12227	58965
Number of reflections	115043
<I/σ(I)>	15.1	26.7	1.2
Completeness [%]	97.3	96.4	98.3
Redundancy	3.4	3.3	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, 13 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K