7IH2

Endothiapepsin crystal C12a 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	45.130, 73.840, 52.320
Unit cell angles	90.00, 109.17, 90.00

Refinement procedure

Resolution	36.920 - 1.300
R-factor	0.1533
Rwork	0.152
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.856
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]	36.920	3.880	1.380
High resolution limit [Å]	1.300	2.750	1.300
Rmerge	0.084	0.032	1.565
Rmeas	0.100	0.038	1.867
Total number of observations	266802
Number of reflections	78433	5359	12521
<I/σ(I)>	9.28	35.36	0.7
Completeness [%]	98.1
CC(1/2)	0.998	0.998	0.300

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