7IHD

Endothiapepsin crystal E05a 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	45.200, 73.420, 52.410
Unit cell angles	90.00, 109.28, 90.00

Refinement procedure

Resolution	39.370 - 1.110
R-factor	0.1512
Rwork	0.151
R-free	0.17760
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]	39.370	3.320	1.180
High resolution limit [Å]	1.110	2.350	1.110
Rmerge	0.068	0.026	1.391
Rmeas	0.081	0.031	1.657
Total number of observations	412549
Number of reflections	120644	8603	18423
<I/σ(I)>	9.98	38.41	0.77
Completeness [%]	94.7
CC(1/2)	0.999	0.999	0.380

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