9H6O

Leishmania major ISP2 in complex with bovine alpha-chymotrypsin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.969384
Spacegroup name	P 21 21 21
Unit cell lengths	85.828, 86.776, 96.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.270 - 1.800
Rwork	0.219
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.694
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.990	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.101	2.384
Rmeas	0.106	2.482
Rpim	0.029	0.679
Number of reflections	67615	3952
<I/σ(I)>	12.7	1.1
Completeness [%]	100.0	100
Redundancy	13.1	13.3
CC(1/2)	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2M Sodium citrate tribasic dehydrate 0.1MBis-Tris propane 6.5 20% w/v PEG 3350