7IFT

Endothiapepsin crystal A09a 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	45.280, 72.880, 52.600
Unit cell angles	90.00, 109.33, 90.00

Refinement procedure

Resolution	36.860 - 1.080
R-factor	0.1525
Rwork	0.152
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.883
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]	36.860	3.230	1.140
High resolution limit [Å]	1.080	2.290	1.080
Rmerge	0.102	0.060	1.340
Rmeas	0.121	0.071	1.632
Total number of observations	446446
Number of reflections	135030	9269	21373
<I/σ(I)>	5.66	19.43	0.64
Completeness [%]	97.8
CC(1/2)	0.995	0.993	0.351

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