8CC2

Cathepsin B1 from Schistosoma mansoni in complex with gallinamide A

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	33.185, 79.214, 90.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.360 - 1.200
Rwork	0.135
R-free	0.16530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.664
Data reduction software	XDS (20180126)
Data scaling software	XSCALE
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.270
High resolution limit [Å]	1.200	3.580	1.200
Rmerge	0.087	0.037	1.404
Rmeas	0.094	0.040	1.524
Number of reflections	75696	3058	11996
<I/σ(I)>	11.79
Completeness [%]	99.6	99.3	98.7
Redundancy	6.6
CC(1/2)	0.999	0.999	0.489

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	278.15	0.2 M ammonium acetate, 0.1 M sodium citrate, 30% PEG 1500, streak seeding