5O4J

HcgC from Methanococcus maripaludis cocrystallized with SAH 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	72.740, 82.998, 96.123
Unit cell angles	90.00, 108.03, 90.00

Refinement procedure

Resolution	45.702 - 1.700
R-factor	0.1607
Rwork	0.159
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d4v
RMSD bond length	0.005
RMSD bond angle	0.837
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.4.06)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.410	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.071	0.562
Rpim	0.043	0.334
Number of reflections	119006	17367
<I/σ(I)>	9.5
Completeness [%]	99.6	99.9
Redundancy	3.7	3.8
CC(1/2)	0.997	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	281	The drop consists of 1 ul of enzyme solution containing 5 mg/ml HcgC, 2 mM pyridinol and 2 mM SAH mixed with 1 ul of the reservoir solution : 40% v/v PEG 400, 100 mM Tris/HCl pH 8.5 and 200 mM LiSO4