8BQB

CjCel5C endo-glucanase bound to CB396 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	2021-04-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	126.441, 176.159, 115.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.720 - 2.701
Rwork	0.185
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hty
RMSD bond length	0.006
RMSD bond angle	1.317
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.720	2.750
High resolution limit [Å]	2.700	2.700
Rmerge	0.352	2.980
Rmeas	0.369	3.131
Rpim	0.108	0.948
Number of reflections	33580	1744
<I/σ(I)>	6.8
Completeness [%]	93.8	99
Redundancy	11.6	10.6
CC(1/2)	0.989	0.377

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PS: 12 mg/mL in 20 mM MOPS 7.5, 50 mM NaCl 1.5:1 with WS containing 30% MPD, 6% PEG4000, with seeding from higher [PEG] crystals. Soaked with ligand overnight.