3H65

The Crystal Structure of C176A Mutated [Fe]-Hydrogenase (Hmd) Holoenzyme in Complex with Methylenetetrahydromethanopterin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9919
Spacegroup name	I 41 2 2
Unit cell lengths	97.630, 97.630, 165.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.810 - 2.150
R-factor	0.171
Rwork	0.170
R-free	0.20300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3f46
RMSD bond length	0.016
RMSD bond angle	1.740
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.810	2.300
High resolution limit [Å]	2.150	2.150
Rmerge	0.041	0.424
Number of reflections	21096	3430
<I/σ(I)>	17.4	3.6
Completeness [%]	95.1	85.8
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	283	50% MPD, 100mM Tris-HCl, 100mM Ammonium dihydrogen phosphate, 1mM DTT, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 283K