6RXO

Crystal structure of CobB Ac2 (A76G, I131C, V162A) in complex with H4K16-Buturyl peptide

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 21 21 21
Unit cell lengths	60.490, 92.440, 94.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.225 - 1.950
R-factor	0.1981
Rwork	0.197
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1S5P
RMSD bond length	0.004
RMSD bond angle	0.882
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]	47.225	47.225	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.080	0.031	1.699
Rmeas	0.083	0.032	1.768
Total number of observations	514125
Number of reflections	39331	509	2868
<I/σ(I)>	18.02	57.91	1.72
Completeness [%]	100.0	99.4	100
Redundancy	13.072	11.473	13.055
CC(1/2)	0.999	0.999	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1M Bis-Tris, 0.03 M HCl, 23% PEG3350