7ZOC

Crystal structure of the peptidase domain of collagenase H from Clostridium histolyticum in complex with N-aryl-2-alkylmercaptoacetamide-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97242
Spacegroup name	P 21 21 21
Unit cell lengths	51.425, 81.981, 102.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.600 - 1.910
Rwork	0.199
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o7e
RMSD bond length	0.011
RMSD bond angle	1.025
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19rc5_4047)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.600	1.980
High resolution limit [Å]	1.910	1.910
Number of reflections	34338	3357
<I/σ(I)>	10.58
Completeness [%]	99.5
Redundancy	6.7
CC(1/2)	0.996	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	293.15	Hepes/MOPS pH 7.1, 1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol, MPD, PEG 1000, PEG 3350