7WY2

Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87A Mutant Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styrene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	59.200, 127.310, 148.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.410 - 1.450
R-factor	0.1498
Rwork	0.148
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.010
RMSD bond angle	1.658
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]	48.410	48.410	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.133	0.070	2.204
Rmeas	0.137	0.072	2.259
Total number of observations	3964720
Number of reflections	199079	2457	14588
<I/σ(I)>	12.57	32.77	1.7
Completeness [%]	100.0	99.5	100
Redundancy	19.915	18.196	20.533
CC(1/2)	0.999	0.999	0.767

Crystallization Conditions

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