7D1F

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-27
Detector	RAYONIX MX225-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	58.474, 127.338, 147.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.230 - 1.450
R-factor	0.1444
Rwork	0.143
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xa3
RMSD bond length	0.009
RMSD bond angle	1.566
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.230	48.230	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.072	0.021	2.047
Rmeas	0.075	0.022	2.150
Rpim	0.020	0.006	0.642
Number of reflections	193978	1353	8610
<I/σ(I)>	19.7	74.8	1.3
Completeness [%]	99.3	99	90.3
Redundancy	14.4	12.9	10.6
CC(1/2)	1.000	1.000	0.554

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, 500 uM Methylamine