5P4H

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 206

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.8944
Spacegroup name	P 1 21 1
Unit cell lengths	45.388, 72.875, 52.827
Unit cell angles	90.00, 109.60, 90.00

Refinement procedure

Resolution	26.835 - 1.448
R-factor	0.1426
Rwork	0.141
R-free	0.17660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.007
RMSD bond angle	1.170
Data reduction software	HKL-2000
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]	50.000	50.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.078	0.027	0.476
Total number of observations	199403
Number of reflections	57009
<I/σ(I)>	7.9
Completeness [%]	99.2	95.1	99.9
Redundancy	3.5	3.6	3.4

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 206 with the SMILES code NCC1=CC=C(O1)C(F)(F)F