5P6O

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 285

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	2013-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	45.332, 73.052, 52.758
Unit cell angles	90.00, 109.53, 90.00

Refinement procedure

Resolution	19.801 - 1.130
R-factor	0.1729
Rwork	0.172
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.007
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.801		1.200
High resolution limit [Å]	1.130	3.350	1.130
Rmerge	0.064	0.036	0.475
Rmeas	0.075	0.042	0.555
Total number of observations	435671
Number of reflections	117892	4654	18348
<I/σ(I)>	11.17	32.64	2.51
Completeness [%]	97.5	97.7	94.3
Redundancy	3.695
CC(1/2)	0.998	0.997	0.797

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; crystal obtained by streak-seeding and soaked with 90 mM of fragment 285 with the SMILES code CC(=O)NC1=CC=CC(CN)=C1