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6GI2

Crystal structure of the ferric enterobactin esterase (pfeE) mutant(S157A) from Pseudomonas aeruginosa in complex with Tris-catechol vector

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I24
Synchrotron siteDiamond
BeamlineI24
Temperature [K]100
Detector technologyPIXEL
Collection date2017-04-27
DetectorDECTRIS PILATUS3 S 6M
Wavelength(s)0.9686
Spacegroup nameP 21 21 21
Unit cell lengths57.794, 76.602, 129.867
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution65.980 - 1.490
R-factor0.17439
Rwork0.173
R-free0.19895
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6gi0
RMSD bond length0.013
RMSD bond angle1.423
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0189)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]129.8701.510
High resolution limit [Å]1.4801.480
Rmerge0.0580.796
Number of reflections957764729
<I/σ(I)>16.82.2
Completeness [%]100.099.3
Redundancy7.27.1
CC(1/2)0.9990.863
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION294PEG MME 2000, Sodium acetate, potassium nitrate

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