7IFQ

Endothiapepsin crystal A05a 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	45.390, 73.570, 52.610
Unit cell angles	90.00, 109.35, 90.00

Refinement procedure

Resolution	29.550 - 1.370
R-factor	0.1556
Rwork	0.155
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.875
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]	29.550	4.080	1.450
High resolution limit [Å]	1.370	2.890	1.370
Rmerge	0.092	0.037	1.241
Rmeas	0.109	0.045	1.477
Total number of observations	231324
Number of reflections	67657	4635	10603
<I/σ(I)>	8.52	27.26	1
Completeness [%]	97.9
CC(1/2)	0.997	0.997	0.361

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