7IHW

Endothiapepsin crystal G10a 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	45.300, 72.890, 52.570
Unit cell angles	90.00, 109.27, 90.00

Refinement procedure

Resolution	34.710 - 1.040
R-factor	0.1464
Rwork	0.146
R-free	0.15800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.875
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]	34.710	3.110	1.100
High resolution limit [Å]	1.040	2.200	1.040
Rmerge	0.064	0.031	1.467
Rmeas	0.076	0.037	1.781
Total number of observations	493218
Number of reflections	151554	10395	23937
<I/σ(I)>	8.87	33.82	0.64
Completeness [%]	97.8
CC(1/2)	0.999	0.998	0.347

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