7IGB

Endothiapepsin crystal Apo16 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	45.250, 73.270, 52.550
Unit cell angles	90.00, 109.47, 90.00

Refinement procedure

Resolution	42.660 - 1.280
R-factor	0.1299
Rwork	0.129
R-free	0.15210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.880
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]	42.660	3.820	1.350
High resolution limit [Å]	1.280	2.710	1.280
Rmerge	0.054	0.030	0.572
Rmeas	0.064	0.036	0.685
Total number of observations	275705
Number of reflections	81844	5641	12793
<I/σ(I)>	12.28	35.51	1.75
Completeness [%]	97.7
CC(1/2)	0.999	0.998	0.737

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