7II5

Endothiapepsin crystal H11a 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	45.300, 72.990, 52.530
Unit cell angles	90.00, 109.28, 90.00

Refinement procedure

Resolution	36.490 - 1.240
R-factor	0.1359
Rwork	0.136
R-free	0.14960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
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]	36.490	3.700	1.310
High resolution limit [Å]	1.240	2.620	1.240
Rmerge	0.073	0.044	0.661
Rmeas	0.086	0.052	0.793
Total number of observations	304331
Number of reflections	89652	6198	13960
<I/σ(I)>	8.92	23.84	1.64
Completeness [%]	97.7
CC(1/2)	0.997	0.996	0.672

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