3WSI

EDTA-treated, reduced 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	2013-03-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.710
Spacegroup name	P 21 21 2
Unit cell lengths	95.210, 135.830, 161.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.926 - 2.300
R-factor	0.1811
Rwork	0.179
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fyw
RMSD bond length	0.009
RMSD bond angle	1.159
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		2.420
High resolution limit [Å]	2.300	12.000	2.300
Rmerge	0.066	0.023	0.506
Rmeas		0.027	0.614
Number of reflections	92234	704	12927
<I/σ(I)>	11.74	37.12	2.52
Completeness [%]	98.5	91.7	98.8
Redundancy	3.19

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	298	10%(w/v) PEG8000, 0.2M NaCl, 0.1M Na/K phosphate, 5mM sodium dithionite, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K