7POB

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 PILATUS 6M
Wavelength(s)	0.9796
Spacegroup name	P 1 21 1
Unit cell lengths	67.100, 57.135, 189.443
Unit cell angles	90.00, 92.35, 90.00

Refinement procedure

Resolution	94.642 - 2.000
Rwork	0.211
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tqx
RMSD bond length	0.010
RMSD bond angle	1.688
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]	94.642	94.640	2.030
High resolution limit [Å]	2.000	10.950	2.000
Rmerge	0.166	0.034	1.544
Rmeas	0.180	0.037	1.674
Rpim	0.071	0.014	0.642
Number of reflections	97294	653	4797
<I/σ(I)>	11
Completeness [%]	99.9
Redundancy	12.5	12.2	13
CC(1/2)	0.999	1.000	0.739

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 Hepes/MOPS pH 7.5, 12.5 % (v/v) MPD, 12.5 % (w/v) PEG 1000 and 12.5 % (w/v) PEG 3350