2QTD

Crystal structure of a putative dinitrogenase (mj0327) from methanocaldococcus jannaschii dsm at 1.70 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97883, 0.97916
Spacegroup name	P 21 21 21
Unit cell lengths	35.860, 54.120, 56.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.262 - 1.700
R-factor	0.205
Rwork	0.202
R-free	0.25500
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.814
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.262	28.262	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.036	0.019	0.320
Number of reflections	12524	2301	2078
<I/σ(I)>	17.57	46.6	3.1
Completeness [%]	98.5	97.1	90.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	NANODROP, 50.0% PEG 200, 0.1M Tris-HCl pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K