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7POC

An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I03
Synchrotron siteDiamond
BeamlineI03
Temperature [K]100
Detector technologyPIXEL
Collection date2021-05-05
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.9796
Spacegroup nameP 21 21 21
Unit cell lengths57.040, 134.790, 184.020
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution54.483 - 2.600
Rwork0.242
R-free0.31070
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3tqx
RMSD bond length0.007
RMSD bond angle1.575
Data reduction softwareautoPROC
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]54.48354.4802.700
High resolution limit [Å]2.6009.7302.600
Rmeas0.2150.0492.368
Rpim0.0630.0130.703
Number of reflections444959764583
<I/σ(I)>11.6
Completeness [%]99.7
Redundancy21.82421.6
CC(1/2)0.9990.9990.775
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP293.1530 mM magnesium chloride, 30 mM calcium chloride, 100 mM Tris/Bicine pH 8.5, 12.5 % (v/v) MPD, 12.5 % (w/v) PEG 1000 and 12.5 % (w/v) PEG 3350

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