7IFW

Endothiapepsin crystal Apo01 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, 73.030, 52.570
Unit cell angles	90.00, 109.47, 90.00

Refinement procedure

Resolution	34.720 - 1.190
R-factor	0.1543
Rwork	0.154
R-free	0.17390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.878
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]	34.720	3.550	1.260
High resolution limit [Å]	1.190	2.510	1.190
Rmerge	0.072	0.038	1.483
Rmeas	0.087	0.045	1.808
Total number of observations	320079
Number of reflections	99832	6908	15341
<I/σ(I)>	8.18	28.5	0.63
Completeness [%]	96.2
CC(1/2)	0.998	0.997	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