7IG5

Endothiapepsin crystal Apo10 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	45.390, 73.310, 52.650
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	29.490 - 1.240
R-factor	0.1433
Rwork	0.143
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.852
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	3.700	1.310
High resolution limit [Å]	1.240	2.620	1.240
Rmerge	0.065	0.032	1.040
Rmeas	0.077	0.038	1.252
Total number of observations	303263
Number of reflections	89774	6199	13943
<I/σ(I)>	9.82	31.66	1
Completeness [%]	97.2
CC(1/2)	0.998	0.998	0.409

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