8OZ1

CjCel5D endo-xyloglucanase bounc to CB665 covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	52.360, 57.132, 65.951
Unit cell angles	90.00, 98.53, 90.00

Refinement procedure

Resolution	51.780 - 1.300
Rwork	0.134
R-free	0.16910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.741
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.780	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.149	1.113
Rpim	0.044	0.542
Number of reflections	91883	3497
<I/σ(I)>	8.3	0.9
Completeness [%]	97.2	75.3
Redundancy	11.3	5
CC(1/2)	0.997	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	20 mg/mL enzyme in 50 mM NaPi pH 7.0 mixed 1:1 with 0.1 M MIB buffer, pH 4, 25% PEG1500