7WY1

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

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	2020-07-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	58.740, 128.950, 149.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 1.600
R-factor	0.1406
Rwork	0.138
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wsp
RMSD bond length	0.007
RMSD bond angle	1.493
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]	48.800	48.800	1.700
High resolution limit [Å]	1.600	4.800	1.600
Rmerge	0.245	0.067	3.403
Rmeas	0.248	0.068	3.450
Total number of observations	5539433
Number of reflections	150076	5965	24675
<I/σ(I)>	9.37	25.44	1.13
Completeness [%]	100.0	99.8	100
Redundancy	36.911	35.131	36.835
CC(1/2)	0.999	1.000	0.614

Crystallization Conditions

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