7IGH

Endothiapepsin crystal Apo22 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	45.320, 72.960, 52.510
Unit cell angles	90.00, 109.43, 90.00

Refinement procedure

Resolution	34.740 - 1.030
R-factor	0.1376
Rwork	0.138
R-free	0.13980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.880
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]	34.740	3.080	1.090
High resolution limit [Å]	1.030	2.180	1.030
Rmerge	0.061	0.037	1.178
Rmeas	0.072	0.043	1.427
Total number of observations	506639
Number of reflections	154362	10689	23762
<I/σ(I)>	8.91	30.49	0.81
Completeness [%]	96.9
CC(1/2)	0.998	0.997	0.403

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