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6M7I

Crystal structure of KPC-2 with compound 3

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 19-BM
Synchrotron siteAPS
Beamline19-BM
Temperature [K]100
Detector technologyCCD
Collection date2018-04-18
DetectorADSC QUANTUM 210r
Wavelength(s)0.9791
Spacegroup nameP 2 21 21
Unit cell lengths56.743, 59.244, 76.277
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution31.653 - 1.701
R-factor0.1809
Rwork0.179
R-free0.21040
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3c5a
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER (2.6.0)
Refinement softwarePHENIX (1.13_2998)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0001.730
High resolution limit [Å]1.7004.6101.700
Rmerge0.0480.0350.436
Rmeas0.0520.0380.483
Rpim0.0200.0150.206
Total number of observations201534
Number of reflections2889815811295
<I/σ(I)>16.8
Completeness [%]99.598.890.8
Redundancy76.45.4
CC(1/2)0.9990.935
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2932 M Ammonium Sulfate, 5%(v/v) Ethanol

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