3WSH

EDTA-treated, oxidized HcgD from Methanocaldococcus jannaschii

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	2012-12-16
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 63
Unit cell lengths	157.370, 157.370, 258.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.198 - 2.800
R-factor	0.1786
Rwork	0.176
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fyw
RMSD bond length	0.006
RMSD bond angle	1.088
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		2.900
High resolution limit [Å]	2.800	12.000	2.800
Rmerge	0.114	0.043	0.679
Rmeas		0.047	0.732
Number of reflections	87810	1100	8804
<I/σ(I)>	13.99	35.46	4.37
Completeness [%]	98.9	94.9	99.8
Redundancy	6.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.4M Ammonium sulfate, 0.1M HEPES-NaOH, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K