5HCT

Endothiapepsin in complex with biacylhydrazone

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	CCD
Collection date	2015-02-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	45.234, 72.822, 52.704
Unit cell angles	90.00, 108.91, 90.00

Refinement procedure

Resolution	42.790 - 1.360
R-factor	0.1225
Rwork	0.121
R-free	0.15000
RMSD bond length	0.007
RMSD bond angle	1.176
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1492)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.790	1.440
High resolution limit [Å]	1.360	1.360
Rmerge		0.491
Number of reflections	69237
<I/σ(I)>	11.27	2.41
Completeness [%]	99.6	98.8
Redundancy	3.77	3.63

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystals obtained by streak-seeding