5D5T

SeMet-labelled HcgC from Methanocaldococcus jannaschii in P1 space group

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	2013-08-29
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	45.480, 76.990, 84.990
Unit cell angles	108.09, 89.98, 105.38

Refinement procedure

Resolution	42.837 - 2.400
R-factor	0.2074
Rwork	0.205
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d4t
RMSD bond length	0.004
RMSD bond angle	0.840
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.500
High resolution limit [Å]	2.400	12.000	2.400
Rmerge	0.094	0.047	0.415
Rmeas	0.111	0.055	0.501
Total number of observations	272312
Number of reflections	78917	638	8910
<I/σ(I)>	9.52	25.17	2.74
Completeness [%]	95.8	96.4	94.3
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	281	22.5 % (w/v) PEP426, 90 mM HEPES-NaOH (pH 7.5), 45 mM magnesium chloride and 0.2 M 2,2,2-trifluoroethanol