7WY3

Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with Styrene

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	2020-12-05
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	58.670, 128.380, 148.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.580 - 1.600
R-factor	0.1502
Rwork	0.148
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.007
RMSD bond angle	1.453
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.580	48.580	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.136	0.055	2.079
Rmeas	0.144	0.059	2.190
Total number of observations	1454036
Number of reflections	148461	1851	10862
<I/σ(I)>	8.08	20.03	1.23
Completeness [%]	100.0	99.6	100
Redundancy	9.794	9.642	9.912
CC(1/2)	0.998	0.998	0.554

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	PEG8000, Magnesium Chloride, Tris-HCl