7IH4

Endothiapepsin crystal D04a 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	45.380, 73.540, 52.680
Unit cell angles	90.00, 109.34, 90.00

Refinement procedure

Resolution	42.820 - 1.390
R-factor	0.1797
Rwork	0.178
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.916
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]	42.820	4.140	1.470
High resolution limit [Å]	1.390	2.940	1.390
Rmerge	0.101	0.041	1.245
Rmeas	0.120	0.048	1.478
Total number of observations	219570
Number of reflections	64572	4427	10216
<I/σ(I)>	7.69	24.25	0.95
Completeness [%]	97.8
CC(1/2)	0.997	0.997	0.329

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