5B2W

Crystal Structure of P450BM3 with N-perfluorododecanoyl-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	2015-01-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.646, 145.829, 62.771
Unit cell angles	90.00, 97.58, 90.00

Refinement procedure

Resolution	38.650 - 1.650
R-factor	0.1866
Rwork	0.185
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.006
RMSD bond angle	1.228
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.044	0.021	0.384
Rmeas	0.052
Rpim	0.027
Total number of observations	443942
Number of reflections	121491
<I/σ(I)>	11.6
Completeness [%]	97.1	98	95.5
Redundancy	3.7	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	75mM Tris-HCl (pH7.9), 50uM N-perfluorododecanoylL-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 105mM MgCl, 10.5% (w/v) PEG 8000