7IHA

Endothiapepsin crystal D11b 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	45.310, 73.050, 52.490
Unit cell angles	90.00, 109.32, 90.00

Refinement procedure

Resolution	29.400 - 1.120
R-factor	0.1505
Rwork	0.150
R-free	0.16500
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]	29.400	3.350	1.190
High resolution limit [Å]	1.120	2.370	1.120
Rmerge	0.080	0.039	1.355
Rmeas	0.095	0.046	1.618
Total number of observations	405096
Number of reflections	119303	8319	18472
<I/σ(I)>	7.66	28	0.76
Completeness [%]	96.2
CC(1/2)	0.998	0.997	0.362

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