7DOA

Crystal structure of Catabolite repressor acivator from E. coli in complex with HEPES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-01
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.873
Spacegroup name	P 21 2 21
Unit cell lengths	123.932, 43.341, 108.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.910 - 2.700
R-factor	0.2206
Rwork	0.217
R-free	0.28380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iks
RMSD bond length	0.017
RMSD bond angle	2.015
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.910	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.074
Number of reflections	16445	3740
<I/σ(I)>	10.6
Completeness [%]	97.8
Redundancy	0.08726
CC(1/2)	0.998	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	HEPES, MgCl2, PEG 4000