5B2U

Crystal Structure of P450BM3 with N-perfluorohexanoyl -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	2015-11-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.473, 144.893, 62.522
Unit cell angles	90.00, 97.06, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.1738
Rwork	0.172
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.009
RMSD bond angle	1.223
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.047
Number of reflections	73762
<I/σ(I)>	20.52
Completeness [%]	90.8
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	75mM Tris-HCl (pH7.9), 50uM N-perfluorohexanoyl L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 100mM MgCl, 10% (w/v) PEG 8000.