5D5O

HcgC 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	2012-08-13
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	142.250, 143.280, 148.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.326 - 2.700
R-factor	0.2191
Rwork	0.217
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.254
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.800
High resolution limit [Å]	2.700	12.000	2.700
Rmerge	0.125	0.036	0.818
Rmeas	0.156	0.043	1.008
Total number of observations	405877
Number of reflections	149108	1535	15878
<I/σ(I)>	7.72	26.34	1.59
Completeness [%]	92.7	83.1	95.7
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	27 % (v/v) PEG400, 45 mM Tris-HCl, 45 mM sodium sulfate, 45 mM lithium sulfate and 0.2 M 2,2,2-trifuloroethanol