7IGX

Endothiapepsin crystal C03a 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	45.280, 73.310, 52.490
Unit cell angles	90.00, 109.35, 90.00

Refinement procedure

Resolution	36.650 - 1.140
R-factor	0.1565
Rwork	0.156
R-free	0.17990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.869
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]	36.650	3.410	1.210
High resolution limit [Å]	1.140	2.410	1.140
Rmerge	0.091	0.042	1.318
Rmeas	0.108	0.049	1.578
Total number of observations	387357
Number of reflections	115193	7941	18202
<I/σ(I)>	7.17	26.25	0.77
Completeness [%]	97.7
CC(1/2)	0.998	0.997	0.369

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