6N4M

IDS-oxidized 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)	1.0332
Spacegroup name	P 2 21 21
Unit cell lengths	45.806, 74.579, 75.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.540 - 1.580
R-factor	0.1651
Rwork	0.164
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g5p
RMSD bond length	0.008
RMSD bond angle	1.544
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]	52.891	37.510	1.670
High resolution limit [Å]	1.580	5.000	1.580
Rmerge		0.019	0.879
Rmeas	0.059	0.019	0.915
Rpim	0.016	0.006	0.250
Total number of observations	465300	14785	64546
Number of reflections	35382	1248	5009
<I/σ(I)>	31.2	108.1	3.7
Completeness [%]	98.7	97.9	97.5
Redundancy	13.2	11.8	12.9

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 IDS