5P78

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 305

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	45.398, 73.139, 52.909
Unit cell angles	90.00, 109.43, 90.00

Refinement procedure

Resolution	19.214 - 1.687
R-factor	0.1715
Rwork	0.169
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.011
RMSD bond angle	1.230
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]	19.214		1.790
High resolution limit [Å]	1.690	4.910	1.690
Rmerge	0.099	0.037	0.485
Rmeas	0.116	0.043	0.573
Total number of observations	133352
Number of reflections	36243	1513	5481
<I/σ(I)>	12.05	30.81	2.49
Completeness [%]	98.4	97.7	93.4
Redundancy	3.679
CC(1/2)	0.994	0.997	0.884

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 305 with the SMILES code CN1N=C(Cl)C2=C(SC=C2)B1O