6YAV

Structure of FeSII (Shethna) protein from Azotobacter vinelandii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 2
Unit cell lengths	134.240, 135.100, 37.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.300 - 1.650
R-factor	0.1993
Rwork	0.198
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5frt
RMSD bond length	0.007
RMSD bond angle	0.912
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.18rc2_3794)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.480	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.047	1.311
Rmeas	0.049	1.437
Rpim	0.020	0.571
Number of reflections	81140	3986
<I/σ(I)>	17.5	1.3
Completeness [%]	98.4	97.1
Redundancy	6.6
CC(1/2)	0.999	0.478

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	290	0.1 M HEPES pH 8, 0.2 sodium citrate, and 22% PEG 3350