4ND8

Av Nitrogenase MoFe Protein High pH Form

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	2010-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	76.527, 127.915, 107.082
Unit cell angles	90.00, 108.90, 90.00

Refinement procedure

Resolution	36.740 - 2.000
R-factor	0.1585
Rwork	0.156
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m1n
RMSD bond length	0.012
RMSD bond angle	1.686
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.308	39.274	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.033	0.733
Total number of observations		11190	52041
Number of reflections	124962
<I/σ(I)>	8.3	15.4	0.7
Completeness [%]	95.3	89.8	96.8
Redundancy	2.9	2.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9.79	295	150 mM ACES, 75 mM Tris and 75 mM ethanolamine, pH 9.79, 17%-18% PEG 3350, 0.8 M NaCl, 1 mM sodium dithionite, VAPOR DIFFUSION, temperature 295.K