7IFY

Endothiapepsin crystal Apo03 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	45.220, 72.800, 52.520
Unit cell angles	90.00, 109.36, 90.00

Refinement procedure

Resolution	42.660 - 1.270
R-factor	0.1591
Rwork	0.158
R-free	0.18820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.873
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]	42.660	3.790	1.340
High resolution limit [Å]	1.270	2.680	1.270
Rmerge	0.099	0.039	1.577
Rmeas	0.118	0.047	1.899
Total number of observations	282363
Number of reflections	83294	5739	13080
<I/σ(I)>	7.54	27.2	0.66
Completeness [%]	97.8
CC(1/2)	0.998	0.998	0.289

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