8C3M

Crystal structure of ferredoxin/flavodoxin NADP+ oxidoreductase 1 (FNR1) V329H mutant from Bacillus cereus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976254
Spacegroup name	P 21 21 2
Unit cell lengths	164.612, 56.935, 94.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.810 - 2.600
R-factor	0.1903
Rwork	0.188
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gar
RMSD bond length	0.008
RMSD bond angle	0.981
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.810	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.087	0.498
Rmeas	0.100	0.575
Rpim	0.049	0.281
Number of reflections	26835	3269
<I/σ(I)>	8.7	2.2
Completeness [%]	96.1	97.6
Redundancy	3.7	3.6
CC(1/2)	0.996	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	42 mg/mL protein (1:1) 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium l-tartrate, 0.02 M sodium oxamate, 0.1 M MOPS/HEPES-Na pH 7.5