8OSE

C. perfringens chitinase CP4_3455 in complex with inhibitor bisdionin C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	50.329, 108.802, 111.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.470 - 1.350
R-factor	0.1389
Rwork	0.139
R-free	0.16300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.115
Data reduction software	XDS (20180126)
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.470	49.470	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmeas	0.044	0.030	0.844
Number of reflections	133165	1609	9641
<I/σ(I)>	18.9	43.52	2.38
Completeness [%]	99.1	95.5	98.1
Redundancy	5.78	5.06	5.45
CC(1/2)	0.999	0.998	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	287	0.2 M Lithium acetate dihydrate, 20% w/v Polyethylene glycol 3,350