6QWG

Serial Femtosecond Crystallography Structure of Cu Nitrite Reductase from Achromobacter cycloclastes: Nitrite complex at Room Temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	301
Detector technology	CCD
Collection date	2017-10-12
Detector	MPCCD
Wavelength(s)	1.23
Spacegroup name	P 21 3
Unit cell lengths	97.600, 97.600, 97.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.648 - 1.900
R-factor	0.1382
Rwork	0.137
R-free	0.17230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gb8
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.650	1.968
High resolution limit [Å]	1.900	1.900
Number of reflections	24729	2438
<I/σ(I)>	0
Completeness [%]	99.9	99.8
Redundancy	3281
CC(1/2)	0.990	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4.5	293	20 mg per ml AcNiR in 20 mM Tris HCl pH 7.5 mixed with 2.5 M ammonium sulfate, 0.1 M sodium citrate pH 4.5 in a ratio of 1 to 3 and mixed by vortexing for 60sec