7QLT

Endothiapepsin in complex with ligand TL00150 in 10% DMSO at 100K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	45.325, 73.468, 52.994
Unit cell angles	90.00, 109.90, 90.00

Refinement procedure

Resolution	34.960 - 1.390
R-factor	0.1826
Rwork	0.182
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rsv
RMSD bond length	0.009
RMSD bond angle	1.075
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.960	1.440
High resolution limit [Å]	1.390	1.390
Rmeas	0.060	0.870
Number of reflections	65469	6412
<I/σ(I)>	22.99	2.35
Completeness [%]	99.8	98.13
Redundancy	6.8	6.53
CC(1/2)	0.990	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.1 M ammonium acetate, 0.1 M sodium acetate pH 4.6, and 26 - 30% (v/v) PEG 4000