7IFX

Endothiapepsin crystal Apo02 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	45.290, 73.020, 52.590
Unit cell angles	90.00, 109.53, 90.00

Refinement procedure

Resolution	29.400 - 1.060
R-factor	0.1378
Rwork	0.137
R-free	0.16050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.866
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]	29.400	3.170	1.120
High resolution limit [Å]	1.060	2.240	1.060
Rmerge	0.056	0.033	1.042
Rmeas	0.067	0.039	1.260
Total number of observations	467274
Number of reflections	142028	9865	21642
<I/σ(I)>	9.75	33.31	0.9
Completeness [%]	96.8
CC(1/2)	0.999	0.998	0.463

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