Mass: 18.015 Da / Num. of mol.: 1106 / Source method: isolated from a natural source / Formula: H2O
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Details
Has ligand of interest
Y
Sequence details
Database reference is Q6R2Q7 which had been referred by PDB code 3AI7 according to author's request. ...Database reference is Q6R2Q7 which had been referred by PDB code 3AI7 according to author's request. Residue 575 is originally UNK.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.89 Å3/Da / Density % sol: 57.38 % / Description: rod-like crystal
Crystal grow
Temperature: 298 K / Method: batch mode Details: Equal amount of 15 mg ml-1 PKT solution (4 mM DTT, 10 mg ml-1 ThDpp) and precipitant solution (50 mM malonate, 12% tacsimate (pH5), 17% PEG3350) were mixed in order to prepare seed crystals. ...Details: Equal amount of 15 mg ml-1 PKT solution (4 mM DTT, 10 mg ml-1 ThDpp) and precipitant solution (50 mM malonate, 12% tacsimate (pH5), 17% PEG3350) were mixed in order to prepare seed crystals. Preparations of seed crystals of PKT were performed by utilizing light induced crystallization method which promoted to form initial crystal nucleus by evanescent field arised from light irradiation to gold nano-particle vapored on general polystyrene plate (Fujifilm Wako). After 16 h, precipitated crystals were homogenized and centrifuged to use supernatant as seed solution. For the purpose of forming micro-sized crystals of PKT, 1176 micro l of protein-precipitant solution mixture as the same components of seed crystals preparation was mixed with 120 micro l of the seed solution in a 1.5 ml tube. After gentle rotation at 25 degree C for 2 h, the supernatant was exchanged to the same precipitant solution. The same buffer exchange was iteratively conducted after 10 h and 16 h.
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Data collection
Diffraction
Mean temperature: 293 K / Serial crystal experiment: Y
Diffraction source
Source: FREE ELECTRON LASER / Site: SACLA / Beamline: BL3 / Wavelength: 1.7714 Å
Detector
Type: MPCCD / Detector: CCD / Date: May 13, 2016
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.7714 Å / Relative weight: 1
Reflection
Resolution: 2.5→46.8 Å / Num. obs: 292114 / % possible obs: 100 % / Redundancy: 234 % / Biso Wilson estimate: 57.854 Å2 / CC1/2: 0.938 / R split: 0.215 / Net I/σ(I): 3.64
Reflection shell
Resolution: 2.5→2.59 Å / Redundancy: 165.2 % / Mean I/σ(I) obs: 1.11 / Num. unique obs: 29113 / CC1/2: 0.493 / R split: 1.006 / % possible all: 100
Serial crystallography sample delivery
Method: injection
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0238
refinement
Cheetah
datacollection
CrystFEL
0.6.1
dataprocessing
MOLREP
11.0.05
phasing
Coot
0.8.9
modelbuilding
CrystFEL
0.6.1
datareduction
CrystFEL
0.6.1
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3AI7
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