7IHH

Endothiapepsin crystal E10a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.360, 73.110, 52.680
Unit cell angles	90.00, 109.37, 90.00

Refinement procedure

Resolution	36.560 - 1.350
R-factor	0.1517
Rwork	0.151
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.866
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.17_3644: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.560	4.030	1.430
High resolution limit [Å]	1.350	2.850	1.350
Rmerge	0.095	0.038	1.260
Rmeas	0.113	0.045	1.503
Total number of observations	238815
Number of reflections	70184	4823	11262
<I/σ(I)>	8.08	27.08	0.89
Completeness [%]	98.1
CC(1/2)	0.997	0.997	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	29 % (w/v) PEG 4000, 0.1 M ammonium acetate and 0.1 M sodium acetate, pH 4.6