7DVO

Structure of Reaction Intermediate of Cytochrome P450 NO Reductase (P450nor) Determined by XFEL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-03
Detector	RAYONIX MX300-HS
Wavelength(s)	1.23767
Spacegroup name	P 1 21 1
Unit cell lengths	54.270, 101.610, 73.190
Unit cell angles	90.00, 92.71, 90.00

Refinement procedure

Resolution	19.780 - 1.800
R-factor	0.175
Rwork	0.173
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y5k
Data reduction software	CrystFEL (0.6.3)
Data scaling software	CrystFEL (0.6.3)
Phasing software	PHENIX (1.18.2)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.810
High resolution limit [Å]	1.800	1.800
Number of reflections	73309	1828
<I/σ(I)>	6.76	1.88
Completeness [%]	100.0	100
Redundancy	109.5
CC(1/2)	0.987	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	293	38% PEG 10000, 0.1 M BIS-TRIS PROPANE 0.15 M Ammonium acetate