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5W14

ADC-7 in complex with boronic acid transition state inhibitor S03043

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-G
Synchrotron siteAPS
Beamline21-ID-G
Temperature [K]100
Detector technologyCCD
Collection date2014-08-08
DetectorRAYONIX MX-300
Wavelength(s)0.97856
Spacegroup nameP 1 21 1
Unit cell lengths89.012, 81.300, 106.438
Unit cell angles90.00, 112.70, 90.00
Refinement procedure
Resolution50.000 - 1.880
R-factor0.20456
Rwork0.202
R-free0.25619
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4u0t
RMSD bond length0.018
RMSD bond angle1.896
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0158)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]82.1101.885
High resolution limit [Å]1.8781.878
Rmerge0.0670.624
Number of reflections1139771197
<I/σ(I)>13.52.2
Completeness [%]99.899.8
Redundancy4.24.2
CC(1/2)0.9980.732
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP5298ADC-7 (3mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine

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