29QD

CjMan26C bound to covalent beta-mannanase inhibitor

This is a non-PDB format compatible entry.

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	2020-11-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.80
Spacegroup name	P 61 2 2
Unit cell lengths	84.802, 84.802, 245.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.469 - 1.200
Rwork	0.130
R-free	0.14880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.973
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.430	1.180
High resolution limit [Å]	1.160	1.160
Number of reflections	180225	8769
<I/σ(I)>	11.6
Completeness [%]	100.0	100
Redundancy	39	6.1
CC(1/2)	0.999	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	2% tacsimate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 16% PEG3350