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6W3C

Structure of phosphorylated apo IRE1

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsCLSI BEAMLINE 08ID-1
Synchrotron siteCLSI
Beamline08ID-1
Temperature [K]100
Detector technologyPIXEL
Collection date2018-06-01
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.97949
Spacegroup nameP 1 21 1
Unit cell lengths47.492, 158.664, 155.944
Unit cell angles90.00, 91.01, 90.00
Refinement procedure
Resolution47.485 - 2.300
R-factor0.2079
Rwork0.206
R-free0.24800
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5hgi
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.9_1692)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]47.48547.4852.308
High resolution limit [Å]2.30010.6362.300
Rmerge0.0660.0350.665
Rmeas0.0770.0410.779
Rpim0.0390.0200.401
Total number of observations37513640
Number of reflections1950641036982
<I/σ(I)>12.530.22
Completeness [%]99.596.797.9
Redundancy3.83.63.7
CC(1/2)0.9980.9990.713
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP27710% 2-propanol, 0.1 M sodium citrate tribasic dihydrate pH 5.0, and 26% PEG400, and 4% pentaerythritol ethoxylate, 4% 1,3-propanediol, 4% 1,3-butanediol

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