5D4U

SAM-bound 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	2014-12-01
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	86.290, 70.520, 91.230
Unit cell angles	90.00, 105.21, 90.00

Refinement procedure

Resolution	42.798 - 2.000
R-factor	0.1997
Rwork	0.198
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d4t
RMSD bond length	0.003
RMSD bond angle	0.797
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		2.100
High resolution limit [Å]	2.000	12.000	2.000
Rmerge	0.098	0.022	0.782
Rmeas	0.113	0.026	0.912
Total number of observations	280088
Number of reflections	71397	356	9655
<I/σ(I)>	12.66	46.69	2.26
Completeness [%]	99.6	96.7	99.2
Redundancy	2.7		2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	281	2% (w/v) PEG8000, 0.5 M lithium sulfate