5O4H

HcgC from Methanococcus maripaludis cocrystallized with SAM and pyridinol

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	2016-09-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99999
Spacegroup name	P 1 21 1
Unit cell lengths	73.168, 77.736, 100.991
Unit cell angles	90.00, 110.87, 90.00

Refinement procedure

Resolution	47.850 - 1.750
R-factor	0.1688
Rwork	0.168
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d4v
RMSD bond length	0.010
RMSD bond angle	1.210
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.4.06)
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.850	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.082	0.646
Rpim	0.041	0.331
Number of reflections	106203	15490
<I/σ(I)>	9.7	2.2
Completeness [%]	99.7	100
Redundancy	4.8	4.7
CC(1/2)	0.997	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	281	5 mg/ml of pure HcgC containing 2 mM SAM and 2 mM pyridinol was used and mixed at a ratio of 1 ul with 1 ul of precipitant composed of 50% v/v PEG 400, 100 mM NaAcetate pH 4.5 and 200 mM LiSO4