8CD9

Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 6

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)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	33.062, 78.870, 90.139
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.435 - 1.550
Rwork	0.178
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.701
Data reduction software	XDS (20210323)
Data scaling software	XSCALE
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.640
High resolution limit [Å]	1.550	4.620	1.550
Rmerge	0.154	0.041	1.801
Rmeas	0.167	0.045	1.952
Number of reflections	35093	1453	5478
<I/σ(I)>	9.54	37.59	0.97
Completeness [%]	99.2	98.6	97.1
Redundancy	6.8
CC(1/2)	0.997	0.999	0.477

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	291	0.2 M ammonium acetate, 0.1 M sodium citrate, 30% PEG 1500, streak seeding