6N4L

Dithionite-reduced ADP-bound form of the nitrogenase Fe-protein from A. vinelandii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	P 2 21 21
Unit cell lengths	45.587, 74.630, 75.398
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.040 - 1.130
R-factor	0.1464
Rwork	0.146
R-free	0.15700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g5p
RMSD bond length	0.007
RMSD bond angle	1.466
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.041	39.011	1.190
High resolution limit [Å]	1.130	3.570	1.130
Rmerge		0.049	0.799
Rmeas	0.071	0.051	0.835
Rpim	0.020	0.014	0.239
Total number of observations	1246548	40611	167025
Number of reflections	96897	3333	13986
<I/σ(I)>	17.6	49.5	3
Completeness [%]	100.0	99.9	99.9
Redundancy	12.9	12.2	11.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	40% PEG 400, 0.17 mM Cymal 7, 0.1 M HEPES pH 7.5, 5 mM dithionite