7QML

Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 13)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	268
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	45.807, 73.978, 53.478
Unit cell angles	90.00, 109.63, 90.00

Refinement procedure

Resolution	37.270 - 1.790
R-factor	0.1696
Rwork	0.169
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rsv
RMSD bond length	0.004
RMSD bond angle	0.710
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]	37.270	1.850
High resolution limit [Å]	1.790	1.790
Rmeas	0.090	0.530
Number of reflections	31652	3134
<I/σ(I)>	15.07	3.18
Completeness [%]	99.8	98.8
Redundancy	6.81	6.37
CC(1/2)	0.990	0.900

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