7CVR

Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine

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	58.920, 127.650, 147.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.330 - 1.600
Rwork	0.204
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xa3
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.330	48.330	1.700
High resolution limit [Å]	1.600	4.800	1.600
Rmerge	0.239	0.179	1.482
Rmeas	0.248	0.186	1.552
Rpim	0.066
Number of reflections	147634	5879	24277
<I/σ(I)>	6.16	17.65	1.11
Completeness [%]	100.0	99.8	100
Redundancy	12.972	13.885	11.31
CC(1/2)	0.992	0.986	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-Carboxybenzyl-L-Prolyl-L-Phenylalanine, 1 mM Cyclohexylamine