4WZA

Asymmetric Nucleotide Binding in the Nitrogenase Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-14
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	110.201, 120.412, 264.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.841 - 1.899
R-factor	0.1471
Rwork	0.145
R-free	0.18660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m1n 1m34
RMSD bond length	0.010
RMSD bond angle	1.501
Data scaling software	Aimless (0.2.14)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.850	19.850	1.930
High resolution limit [Å]	1.899	10.410	1.899
Rmerge	0.079	0.026	0.590
Rpim	0.048	0.016	0.400
Total number of observations	972879	5048	31434
Number of reflections	269523
<I/σ(I)>	13.5	40	1.9
Completeness [%]	98.0	85.1	86.6
Redundancy	3.6	3.2	2.7
CC(1/2)	0.998	0.999	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	18-22% PEG 8000, 0-50 mM NaCl, 100 mM Tris pH 8.5, 10 mM sodium dithionite, 10 mM MgCl2, 5 mM AMPPCP, 5 mM ADP