3WSP

Crystal Structure of P450BM3 with N-perfluorononanoyl-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	2013-12-16
Detector	MAR225
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.875, 145.392, 63.029
Unit cell angles	90.00, 97.06, 90.00

Refinement procedure

Resolution	19.960 - 1.800
R-factor	0.176
Rwork	0.174
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zo9
RMSD bond length	0.015
RMSD bond angle	1.099
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.059	0.031	0.300
Number of reflections	91778
<I/σ(I)>	11.7
Completeness [%]	94.9	99.6	98.5
Redundancy	3.2	3.4	3.1

Crystallization Conditions

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