7IHR

Endothiapepsin crystal F12a 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	45.350, 73.610, 52.470
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	34.770 - 1.180
R-factor	0.1531
Rwork	0.153
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.860
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]	34.770	3.520	1.250
High resolution limit [Å]	1.180	2.490	1.180
Rmerge	0.078	0.036	1.593
Rmeas	0.093	0.042	1.910
Total number of observations	350974
Number of reflections	104810	7240	16223
<I/σ(I)>	8.06	28.62	0.66
Completeness [%]	97.2
CC(1/2)	0.998	0.998	0.203

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