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1AC4

VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (2,3,4-TRIMETHYL-1,3-THIAZOLE)

Experimental procedure
Source typeROTATING ANODE
Source detailsRIGAKU RUH2R
Temperature [K]290
Detector technologyAREA DETECTOR
Collection date1996-06
DetectorSIEMENS
Spacegroup nameP 21 21 21
Unit cell lengths105.200, 74.300, 45.400
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution7.000 - 2.100
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1cmq
Data reduction softwareXENGEN
Data scaling softwareXENGEN
Refinement softwareXTALVIEW
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]15.0002.190
High resolution limit [Å]2.1002.030
Rmerge0.0550.120
Number of reflections19477
<I/σ(I)>18.163.8
Completeness [%]86.058
Redundancy1.81.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1Vapor diffusion, sitting drop

*

64

*

Wang, J.M. (1990) Biochemistry, 29, 7160.

*

Crystallization Reagents in Literatures
IDcrystal IDsolutionreagent nameconcentration (unit)details
11dropprotein10 (mg/ml)
21droppotassium phosphate0.10 (M)
31dropMPD40 (%(w/v))
41reservoirMPD30 (%(w/v))

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