7D0U

Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Ethylamine

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)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	58.897, 128.581, 148.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.660 - 1.680
R-factor	0.1872
Rwork	0.186
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xa3
RMSD bond length	0.010
RMSD bond angle	1.690
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.660	48.660	1.780
High resolution limit [Å]	1.680	5.010	1.680
Rmerge	0.189	0.049	1.958
Rmeas	0.205	0.052	2.130
Total number of observations	1739738
Number of reflections	249765	9377	40218
<I/σ(I)>	10.59	38.42	1.03
Completeness [%]	99.9	99.9	99.5
Redundancy	6.965	7.051	6.481
CC(1/2)	0.998	0.999	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	PEG 8000, Magnesium Chloride, Tris-HCl, 0.5 % DMSO, 200 uM N-enanthyl-L-prolyl-L-phenylalanine, 0.5 mM Ethylamine