5OZR

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 38

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)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	45.579, 73.512, 53.344
Unit cell angles	90.00, 109.93, 90.00

Refinement procedure

Resolution	40.000 - 1.769
R-factor	0.1489
Rwork	0.146
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.009
RMSD bond angle	1.158
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]	42.849		1.880
High resolution limit [Å]	1.770	5.270	1.770
Rmerge	0.077	0.022	0.512
Rmeas	0.088	0.026	0.589
Total number of observations	134985
Number of reflections	32283	1263	5137
<I/σ(I)>	15.9	47.92	2.77
Completeness [%]	99.6	99.1	99.3
Redundancy	4.181
CC(1/2)	0.998	0.999	0.824

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 38 with the SMILES code CCN(CC)C(=O)[C@H]1CC(=O)OC11CCCCC1