5DYZ

Crystal structure of Asp251Gly/Gln307His mutant of cytochrome P450 BM3 in complex with N-palmitoylglycine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	61.213, 115.708, 143.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.538 - 1.967
R-factor	0.181
Rwork	0.179
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jpz
RMSD bond length	0.010
RMSD bond angle	1.309
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.540	46.540	2.010
High resolution limit [Å]	1.967	9.640	1.967
Rmerge	0.093	0.039	0.864
Rpim	0.039	0.017	0.376
Total number of observations	474709	4112	25457
Number of reflections	72820
<I/σ(I)>	12	33.4	2.1
Completeness [%]	99.6	99	94.7
Redundancy	6.5	5.7	6
CC(1/2)	0.998	0.997	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	14% PEG 3350, 100 mM cacodylic acid pH 5.5-6.8, 100-160 mM MgCl2