7D5G

Crystal structure of the CsCE with ligand to have a insight into the catalytic mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	273
Detector technology	CCD
Collection date	2017-07-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9792
Spacegroup name	P 41 21 2
Unit cell lengths	90.729, 90.729, 97.723
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.490 - 1.600
R-factor	0.1678
Rwork	0.166
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z4j
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.490	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.092	1.182
Number of reflections	54194	2756
<I/σ(I)>	12.2	1.8
Completeness [%]	99.9	100
Redundancy	6.48	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	298	Mgnesium chloride, Bis-HCl, PEG4000