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6PS6

XFEL beta2 AR structure by ligand exchange from Timolol to Timolol.

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeFREE ELECTRON LASER
Source detailsSLAC LCLS BEAMLINE CXI
Synchrotron siteSLAC LCLS
BeamlineCXI
Temperature [K]293
Detector technologyPIXEL
Collection date2014-11-05
DetectorCS-PAD CXI-1
Wavelength(s)1.33
Spacegroup nameP 21 21 21
Unit cell lengths41.480, 76.190, 171.960
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution31.350 - 2.700
R-factor0.218
Rwork0.218
R-free0.23200
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3d4s
RMSD bond length0.009
RMSD bond angle0.960
Data reduction softwareCrystFEL
Data scaling softwareCrystFEL
Phasing softwarePHASER
Refinement softwareBUSTER (2.10.2)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]31.4002.890
High resolution limit [Å]2.7002.700
Number of reflections157382844
<I/σ(I)>4.2
Completeness [%]100.0
Redundancy170.9
CC(1/2)0.9860.246
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1LIPIDIC CUBIC PHASE2930.1 M HEPES pH 7.0, 0.1 M Ammonium Sulfate, 30% PEG 400, 2 mM of target ligand Timolol

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