2RE2

CRYSTAL STRUCTURE OF A PUTATIVE IRON-MOLYBDENUM COFACTOR (FEMO-CO) DINITROGENASE (TA1041M) FROM THERMOPLASMA ACIDOPHILUM DSM 1728 AT 1.30 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 1
Unit cell lengths	36.381, 36.555, 51.641
Unit cell angles	72.03, 71.81, 87.25

Refinement procedure

Resolution	46.676 - 1.300
R-factor	0.162
Rwork	0.161
R-free	0.17900
Structure solution method	SAD
RMSD bond length	0.019
RMSD bond angle	1.777
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.676	46.676	1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.055	0.026	0.403
Total number of observations		1216	7557
Number of reflections	56000
<I/σ(I)>	7.4	23	1.9
Completeness [%]	94.8	94.7	91.8
Redundancy	2	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	NANODROP, 19.0% 2-Propanol, 19.0% PEG 4000, 5.0% Glycerol, 0.1M Citric acid pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K