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1AY6

THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF

Experimental procedure
Temperature [K]300
Detector technologyIMAGE PLATE
Collection date1993-08-15
DetectorRIGAKU
Spacegroup nameC 1 2 1
Unit cell lengths71.080, 72.140, 72.820
Unit cell angles90.00, 100.80, 90.00
Refinement procedure
Resolution7.000 - 1.800
Rwork0.166
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1tmb
RMSD bond length0.018
RMSD bond angle0.025
Data reduction softwareR-AXIS (II)
Data scaling softwareR-AXIS (II)
Phasing softwareX-PLOR
Refinement softwarePROLSQ
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]2.000
High resolution limit [Å]1.8001.800
Rmerge0.0450.060
Number of reflections25408
<I/σ(I)>142.5
Completeness [%]74.065
Redundancy2.52
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1Vapor diffusion, hanging drop

*

7.3

*

Skrzypczak, J., (1991) J. Mol. Biol., 221, 1379.

*

Crystallization Reagents in Literatures
IDcrystal IDsolutionreagent nameconcentration (unit)details
11dropprotein3.0-3.7 (mg/ml)
21dropsodium phosphate0.05 (M)
31drop0.375 (M)
41drop0.5 (mM)
51reservoirsodium phosphate0.1 (M)
61reservoir1-2 (mM)
71reservoirPEG800025-30 (%(v/v))

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