7IGJ

Endothiapepsin crystal Apo24 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, 73.150, 52.540
Unit cell angles	90.00, 109.47, 90.00

Refinement procedure

Resolution	29.420 - 1.190
R-factor	0.1551
Rwork	0.155
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.881
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]	29.420	3.560	1.260
High resolution limit [Å]	1.190	2.520	1.190
Rmerge	0.088	0.034	1.536
Rmeas	0.104	0.041	1.819
Total number of observations	338664
Number of reflections	98052	6896	15301
<I/σ(I)>	8.47	31.32	0.75
Completeness [%]	94.6
CC(1/2)	0.998	0.998	0.368

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