7IFV

Endothiapepsin crystal A12a 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	45.180, 73.450, 52.410
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	29.490 - 1.150
R-factor	0.1533
Rwork	0.153
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.865
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]	29.490	3.440	1.220
High resolution limit [Å]	1.150	2.440	1.150
Rmerge	0.083	0.034	1.378
Rmeas	0.099	0.041	1.632
Total number of observations	378792
Number of reflections	110402	7785	17205
<I/σ(I)>	8.38	30.79	0.8
Completeness [%]	96.2
CC(1/2)	0.998	0.998	0.371

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