3WSF

Oxidized HcgD from Methanocaldococcus jannaschii with citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-16
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	95.190, 137.250, 160.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.778 - 2.000
R-factor	0.1796
Rwork	0.178
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fyw
RMSD bond length	0.008
RMSD bond angle	1.105
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.100
High resolution limit [Å]	2.000	12.000	2.000
Rmerge	0.109	0.029	0.735
Rmeas		0.034	0.844
Number of reflections	141911	751	19146
<I/σ(I)>	11.08	32.66	2.67
Completeness [%]	99.5	95.9	99.7
Redundancy	4.11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	10%(w/v) PEG4000, 10%(v/v) 2-propanol, 0.1M Sodium citrate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K