5N0G

Crystal Structure of CobH T85A (precorrin-8x methyl mutase) complexed with C5 allyl-HBA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92819
Spacegroup name	C 1 2 1
Unit cell lengths	71.230, 66.630, 48.920
Unit cell angles	90.00, 99.03, 90.00

Refinement procedure

Resolution	48.380 - 1.570
R-factor	0.1753
Rwork	0.172
R-free	0.23840
RMSD bond length	0.030
RMSD bond angle	2.731
Data reduction software	xia2 (0.3.8.0)
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.380	48.380	1.610
High resolution limit [Å]	1.570	7.020	1.570
Rmerge	0.200	0.205	0.747
Rmeas	0.279	0.289	1.022
Number of reflections	57377	626	4186
<I/σ(I)>	2.67	4.27	0.99
Completeness [%]	92.4	89.9	90.9
Redundancy	1.815	1.901	1.793
CC(1/2)	0.840	0.801	0.378

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292.15	20% PEG 8000, 0.2M Calcium acetate hydrate, 0.1M Sodium cacodylate pH6.5, 20% methanol