7WG0

Structure of the Manganese Protoporphyrin IX-Reconstituted CYP102A1 Heme Domain with N-palmitoyl-L-phenylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	58.780, 127.890, 148.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.520 - 2.200
R-factor	0.2113
Rwork	0.208
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jpz
RMSD bond length	0.011
RMSD bond angle	2.299
Data reduction software	HKL-2000
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	148.670	6.600
High resolution limit [Å]	2.200	2.200
Number of reflections	57834	8991
<I/σ(I)>	9.22
Completeness [%]	100.0
Redundancy	48.16
CC(1/2)	0.996	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	tris(hydroxymethyl)aminomethane, Magnesium chloride, PEG 8000