7IG1

Endothiapepsin crystal Apo06 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	45.310, 72.890, 52.790
Unit cell angles	90.00, 109.44, 90.00

Refinement procedure

Resolution	29.410 - 1.360
R-factor	0.1473
Rwork	0.146
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.867
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]	29.410	4.050	1.440
High resolution limit [Å]	1.360	2.870	1.360
Rmerge	0.095	0.040	1.205
Rmeas	0.112	0.047	1.415
Total number of observations	233760
Number of reflections	65365	4552	10226
<I/σ(I)>	8.23	24.8	1.15
Completeness [%]	93.4
CC(1/2)	0.997	0.997	0.410

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