7POA

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 1
Unit cell lengths	57.410, 63.890, 65.910
Unit cell angles	64.74, 70.50, 68.12

Refinement procedure

Resolution	55.634 - 1.600
Rwork	0.169
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tqx
RMSD bond length	0.013
RMSD bond angle	1.765
Data reduction software	XDS
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]	55.634	55.630	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.051	0.018	1.161
Rmeas	0.062	0.021	1.406
Rpim	0.034	0.011	0.777
Number of reflections	97563	97563	4286
<I/σ(I)>	15.6
Completeness [%]	96.2
Redundancy	6.5	7.2	6.2
CC(1/2)	0.997	0.996	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	30 mM sodium nitrate, 30 mM sodium phosphate, 30 mM ammonium sulfate, 100 mM Hepes/MOPS pH 7.5, 12.5 % (v/v) MPD, 12.5 % (w/v) PEG 1000 and 12.5 % (w/v) PEG 3350)