7E3G

Crystal structure of Trypanosoma brucei cathepsin B R91C/T223C mutant in the living cell

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 42 21 2
Unit cell lengths	124.080, 124.080, 52.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.756 - 3.860
Rwork	0.177
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hwy
RMSD bond length	0.006
RMSD bond angle	1.635
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	4.090
High resolution limit [Å]	3.860	3.860
Number of reflections	4069	649
<I/σ(I)>	3.48
Completeness [%]	96.3
Redundancy	5.4
CC(1/2)	0.918	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	IN CELL		298