8C6Z

necrotic enteritis associated Clostridium p. chitinase F8UNI4 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	2018-05-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 41 21 2
Unit cell lengths	67.401, 67.401, 355.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.940 - 1.850
R-factor	0.1973
Rwork	0.197
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	F8UNI5
Data reduction software	XDS (20180126)
Data scaling software	XDS (20180126)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.600	58.600	1.960
High resolution limit [Å]	1.850	5.530	1.850
Rmeas	0.100	0.041	1.413
Number of reflections	70266	2839	11256
<I/σ(I)>	12.61	41.32	1.2
Completeness [%]	98.0	93.7	99.1
Redundancy	6.8	6.4	6.81
CC(1/2)	0.999	0.999	0.356

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		287	5mM CoCl2,5mM NiCl2,5 mM CdCl2, 5mM MgCl2,100mM HEPES pH7.5, 12% PEG 3350. Cryoprotected with 20% ethylene glycol prior to vitrification.