7COO

Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with Cyclohexylamine

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)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	58.820, 128.830, 149.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.820 - 1.490
R-factor	0.1409
Rwork	0.139
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xa3
RMSD bond length	0.007
RMSD bond angle	1.522
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]	48.820	48.820	1.530
High resolution limit [Å]	1.490	6.660	1.490
Rmerge	0.111	0.035	2.310
Rmeas	0.116	0.036	2.416
Total number of observations	4088508
Number of reflections	176109	3986	26500
<I/σ(I)>	10.78	38.12	1
Completeness [%]	100.0	99.6	100
Redundancy	11.415	11.75	11.644
CC(1/2)	0.999	1.000	0.520

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, 500 uM Cyclohexylamine