7IGT

Endothiapepsin crystal B10a 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	45.200, 73.530, 52.320
Unit cell angles	90.00, 109.19, 90.00

Refinement procedure

Resolution	29.500 - 1.130
R-factor	0.1479
Rwork	0.147
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.877
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]	29.500	3.380	1.200
High resolution limit [Å]	1.130	2.390	1.130
Rmerge	0.066	0.028	1.269
Rmeas	0.078	0.033	1.508
Total number of observations	395394
Number of reflections	115669	8179	17849
<I/σ(I)>	9.84	36.77	0.85
Completeness [%]	95.6
CC(1/2)	0.999	0.999	0.409

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