5P4T

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 218

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	45.564, 72.903, 52.710
Unit cell angles	90.00, 108.75, 90.00

Refinement procedure

Resolution	19.225 - 1.699
R-factor	0.1481
Rwork	0.146
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.008
RMSD bond angle	1.144
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]	19.225		1.800
High resolution limit [Å]	1.700	4.950	1.700
Rmerge	0.058	0.018	0.491
Rmeas	0.066	0.021	0.561
Total number of observations	151561
Number of reflections	35814	1479	5648
<I/σ(I)>	19.54	63.67	3.28
Completeness [%]	99.4	97.5	98.5
Redundancy	4.231
CC(1/2)	0.999	1.000	0.842

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 218 with the SMILES code CCOC1=C2C=CC=C(C)C2=NC(N=C(N)N)=N1