7IHK

Endothiapepsin crystal F02a 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	45.450, 73.330, 52.760
Unit cell angles	90.00, 109.38, 90.00

Refinement procedure

Resolution	39.630 - 1.310
R-factor	0.1484
Rwork	0.148
R-free	0.16900
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]	39.630	3.900	1.390
High resolution limit [Å]	1.310	2.770	1.310
Rmerge	0.088	0.041	1.521
Rmeas	0.105	0.049	1.816
Total number of observations	256716
Number of reflections	77342	5271	12208
<I/σ(I)>	7.79	25.77	0.77
Completeness [%]	97.8
CC(1/2)	0.997	0.996	0.326

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