7IGV

Endothiapepsin crystal C01a 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	45.420, 72.450, 52.850
Unit cell angles	90.00, 109.45, 90.00

Refinement procedure

Resolution	39.660 - 1.410
R-factor	0.1856
Rwork	0.185
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.889
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]	39.660	4.220	1.500
High resolution limit [Å]	1.410	2.990	1.410
Rmerge	0.129	0.060	1.684
Rmeas	0.153	0.072	1.990
Total number of observations	198036
Number of reflections	58134	3973	8722
<I/σ(I)>	5.41	15.08	0.77
Completeness [%]	93.8
CC(1/2)	0.993	0.991	0.325

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