5OZ0

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 11

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	2012-09-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91842
Spacegroup name	P 1 21 1
Unit cell lengths	45.386, 73.146, 52.981
Unit cell angles	90.00, 109.85, 90.00

Refinement procedure

Resolution	36.869 - 1.449
R-factor	0.1431
Rwork	0.141
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.008
RMSD bond angle	1.161
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]	42.690		1.540
High resolution limit [Å]	1.450	4.330	1.450
Rmerge	0.069	0.026	0.453
Rmeas	0.079	0.029	0.529
Total number of observations	234641
Number of reflections	57017	2219	8574
<I/σ(I)>	15.55	45.08	2.8
Completeness [%]	98.4	98.9	91.9
Redundancy	4.115
CC(1/2)	0.998	0.999	0.818

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 11 with the SMILES code CC1=CC(NC(=O)CCOC2=CC=CC=C2)=NO1