7QMS

Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	280
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	45.869, 74.153, 53.636
Unit cell angles	90.00, 109.95, 90.00

Refinement procedure

Resolution	35.370 - 1.790
R-factor	0.172
Rwork	0.171
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rsv
RMSD bond length	0.002
RMSD bond angle	0.590
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]	35.370	1.850
High resolution limit [Å]	1.790	1.790
Rmeas	0.100	0.700
Number of reflections	31415	3106
<I/σ(I)>	14	2.33
Completeness [%]	98.6	97.03
Redundancy	7.01	6.61
CC(1/2)	0.990	0.850

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