7E46

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-25
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	58.855, 128.428, 148.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.610 - 1.910
R-factor	0.2347
Rwork	0.233
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xa3
RMSD bond length	0.009
RMSD bond angle	1.623
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.610	48.610	1.940
High resolution limit [Å]	1.910	10.290	1.910
Rmerge	0.203	0.051	2.228
Rmeas	0.212	0.053	2.336
Rpim	0.060	0.016	0.684
Number of reflections	88352	671	4448
<I/σ(I)>	9.8	30.7	1.4
Completeness [%]	100.0	98.9	100
Redundancy	12.3	10.4	11.1
CC(1/2)	0.998	0.999	0.508

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 (S)-(-)-1-Phenylethylamine