6RXQ

Crystal structure of CobB Ac2 (A76G,I131C,V162A) in complex with H4K16Cr-2'OH-ADPr peptide intermediate after soaking

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	2018-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	61.380, 94.070, 94.060
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	45.115 - 1.700
R-factor	0.1991
Rwork	0.199
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1S5P
RMSD bond length	0.007
RMSD bond angle	1.384
Data reduction software	XDS (VERSION JAN 31, 2018)
Data scaling software	XSCALE (VERSION JAN 31, 2018)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.115	45.115	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.047	0.023	1.496
Rmeas	0.051	0.025	1.619
Total number of observations	788173
Number of reflections	117240	1362	8597
<I/σ(I)>	20.1	67.66	1.25
Completeness [%]	100.0	99.4	99.9
Redundancy	6.723	7.08	6.884
CC(1/2)	1.000	0.999	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 mM Bis-Tris, 0.03M HCl, 23% PEG3350, soaked 36h with 1 mM NAD+