7XZK

Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	58.966, 145.581, 63.133
Unit cell angles	90.00, 97.03, 90.00

Refinement procedure

Resolution	47.480 - 1.540
R-factor	0.213
Rwork	0.211
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jlv
RMSD bond length	0.008
RMSD bond angle	1.537
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.480	47.480	1.630
High resolution limit [Å]	1.540	4.600	1.540
Rmerge	0.196	0.139	0.852
Rmeas	0.241	0.165	1.064
Number of reflections	154423	11367	47913
<I/σ(I)>	4.32	11.23	1.05
Completeness [%]	97.8	98	95.9
Redundancy	2.68	3.391	2.585
CC(1/2)	0.964	0.967	0.362

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.9	293	Tris-HCl, 0.1% (v/v) methanol, 0.1mM (3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine, MgCl, PEG 8000