5OZN

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 34

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	45.423, 73.257, 53.002
Unit cell angles	90.00, 109.75, 90.00

Refinement procedure

Resolution	41.232 - 1.489
R-factor	0.1583
Rwork	0.157
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.008
RMSD bond angle	1.190
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]	42.751		1.580
High resolution limit [Å]	1.490	4.440	1.490
Rmerge	0.074	0.030	0.462
Rmeas	0.085	0.034	0.536
Total number of observations	220548
Number of reflections	53305	2051	8493
<I/σ(I)>	14.05	38.62	2.9
Completeness [%]	99.5	98.6	98.5
Redundancy	4.137
CC(1/2)	0.998	0.998	0.820

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 34 with the SMILES code CCC1=CC=CC2=C1NC(=O)C(CNC1CC1)=C2