5XHJ

Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.653, 146.779, 63.642
Unit cell angles	90.00, 97.25, 90.00

Refinement procedure

Resolution	19.970 - 2.000
R-factor	0.1794
Rwork	0.178
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.008
RMSD bond angle	1.316
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.033	0.021	0.147
Rmeas	0.038	0.025	0.174
Rpim	0.020	0.013	0.092
Number of reflections	69112
<I/σ(I)>	15.7
Completeness [%]	96.7	98.5	95.9
Redundancy	3.6	3.8	3.5
CC(1/2)		0.999	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.95	293	50mM Tris-HCl (pH 7.95), 0.5% (v/v) dimethyl sulfoxide, 0.1mM 5-Cyclohexylvaleroyl-L-Tryptophan, 130mM MgCl2, 8.5% (w/v) PEG 8000