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6YJF

Plasmoodium vivax phosphoglycerate kinase bound to nitrofuran inhibitor from PEGSmear at pH 6.5

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I03
Synchrotron siteDiamond
BeamlineI03
Temperature [K]100
Detector technologyPIXEL
Collection date2020-03-05
DetectorDECTRIS EIGER2 XE 16M
Wavelength(s)0.9762
Spacegroup nameP 21 21 21
Unit cell lengths42.594, 82.315, 124.495
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution25.050 - 1.850
R-factor0.193
Rwork0.191
R-free0.22500
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6y3a
RMSD bond length0.010
RMSD bond angle1.160
Data reduction softwareXDS
Data scaling softwareAimless (0.7.4)
Phasing softwarePHASER
Refinement softwareBUSTER (2.10.3)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]68.66068.6601.950
High resolution limit [Å]1.8505.8601.850
Rmerge0.0940.0432.727
Rmeas0.0980.0452.969
Rpim0.0270.0121.114
Total number of observations4483451674522290
Number of reflections3474413623453
<I/σ(I)>14.345.50.6
Completeness [%]91.310063.9
Redundancy12.912.36.5
CC(1/2)0.9990.9990.466
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6.529825 %v/v PEGSM, 0.1 M MES 6.5 pH

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