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9JS2

Complex structure of AtHPPD with inhibitor YH23570

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL10U2
Synchrotron siteSSRF
BeamlineBL10U2
Temperature [K]100
Detector technologyCCD
Collection date2024-01-18
DetectorADSC QUANTUM 315r
Wavelength(s)0.9791
Spacegroup nameC 1 2 1
Unit cell lengths77.153, 83.737, 65.740
Unit cell angles90.00, 100.11, 90.00
Refinement procedure
Resolution64.720 - 1.940
R-factor0.1932
Rwork0.192
R-free0.22580
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle0.838
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHASER
Refinement softwarePHENIX ((1.14_3260: ???))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]64.7202.040
High resolution limit [Å]1.9401.940
Rmerge0.123
Number of reflections289521015
<I/σ(I)>6.6
Completeness [%]94.3
Redundancy3.9
CC(1/2)0.9750.964
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2930.1M Tris-HCl pH 8.5, 0.1M Bicine pH 8.5, 0.03 M NaF, 0.03 M NaBr, 0.03 M NaI, 25%(w/v) MPD, 25%(w/v) PEG 1000, 25%(w/v) PEG 3350

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