9FZV

Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with a carborane inhibitor

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	2019-04-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 31
Unit cell lengths	81.726, 81.726, 102.091
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.400 - 2.200
R-factor	0.2044
Rwork	0.202
R-free	0.25024
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.445
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.200	6.530	2.200
Number of reflections	38651	1480	6219
<I/σ(I)>	5.21
Completeness [%]	99.8
Redundancy	5.861
CC(1/2)	0.985	0.996	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	200 mM ammonium acetate, 100 mM sodium citrate, 30% PEG 1 500, 2 mM 2-mercaptoethanol, pH 6.2 c (protein)= 5 mg/mL ratio protein:reservoir = 1:1 cryocooled in reservoir solution supplemented with 30% PEG 300, 1.75 mM DTT, 0.07 mM carborane inhibitor 2-oC