7POC

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	57.040, 134.790, 184.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.483 - 2.600
Rwork	0.242
R-free	0.31070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tqx
RMSD bond length	0.007
RMSD bond angle	1.575
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.483	54.480	2.700
High resolution limit [Å]	2.600	9.730	2.600
Rmeas	0.215	0.049	2.368
Rpim	0.063	0.013	0.703
Number of reflections	44495	976	4583
<I/σ(I)>	11.6
Completeness [%]	99.7
Redundancy	21.8	24	21.6
CC(1/2)	0.999	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	30 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