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5P4V

Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 220

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.2
Synchrotron siteBESSY
Beamline14.2
Temperature [K]100
Detector technologyCCD
Collection date2013-04-18
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.91841
Spacegroup nameP 1 21 1
Unit cell lengths45.399, 73.023, 52.830
Unit cell angles90.00, 109.38, 90.00
Refinement procedure
Resolution29.453 - 1.329
R-factor0.1393
Rwork0.138
R-free0.16480
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4y5l
RMSD bond length0.007
RMSD bond angle1.156
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHASER (2.5.7)
Refinement softwarePHENIX
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]42.8281.410
High resolution limit [Å]1.3303.9701.330
Rmerge0.0680.0210.684
Rmeas0.0800.0250.807
Total number of observations277550
Number of reflections74444286111932
<I/σ(I)>14.3449.332.08
Completeness [%]99.69999
Redundancy3.728
CC(1/2)0.9990.9990.648
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP4.62900.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 220 with the SMILES code CC1=CC(Br)=CC=C1NC(=O)C(F)(F)F

223166

PDB entries from 2024-07-31

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