7V0I

Crystal structure of a CelR catalytic domain active site mutant with bound cellohexaose substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2021-09-19
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	C 2 2 21
Unit cell lengths	93.302, 162.419, 210.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.870 - 1.900
R-factor	0.1865
Rwork	0.185
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7unp
Data reduction software	XDS (Feb 5, 2021 BUILT=20210322)
Data scaling software	XSCALE (Feb 5, 2021 BUILT=20210322)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.870	39.870	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.077	0.022	1.348
Rmeas	0.082	0.024	1.446
Total number of observations	937581
Number of reflections	125496	1514	9211
<I/σ(I)>	16.86	52.98	1.4
Completeness [%]	100.0	97.7	99.9
Redundancy	7.471	6.44	7.507
CC(1/2)	0.999	0.999	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	JCSGD2B, 0.2M magnesium chloride, 0.1M HEPES buffer, pH 7.5, 30% PEG 400