7V0J

Crystal structure of a CelR catalytic domain active site mutant with bound cellobiose product

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	92.585, 161.637, 210.439
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.170 - 2.400
R-factor	0.1928
Rwork	0.191
R-free	0.22350
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]	40.170	40.170	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.100	0.024	1.347
Rmeas	0.117	0.028	1.564
Total number of observations	459004
Number of reflections	118961	1270	8820
<I/σ(I)>	9.8	36.01	1.02
Completeness [%]	99.7	94.4	99.8
Redundancy	3.858	3.437	3.888
CC(1/2)	0.998	0.999	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 30% v/v Polyethylene glycol monomethyl ether 550