5P11

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 84

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	2012-11-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	45.372, 73.136, 52.804
Unit cell angles	90.00, 109.72, 90.00

Refinement procedure

Resolution	36.883 - 1.380
R-factor	0.1365
Rwork	0.135
R-free	0.16480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y5l
RMSD bond length	0.007
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]	42.712		1.460
High resolution limit [Å]	1.380	4.120	1.380
Rmerge	0.085	0.028	0.690
Rmeas	0.097	0.032	0.788
Total number of observations	279223
Number of reflections	66098	2553	10515
<I/σ(I)>	12.86	42.04	2.11
Completeness [%]	99.0	99.4	97.8
Redundancy	4.224
CC(1/2)	0.998	0.999	0.739

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 84 with the SMILES code CC1=CC=C(\C=C\C(O)=O)C=C1