9O2P

cis-CaaD E114Q mutant with covalent intermediates of the hydration and decarboxylation of cis-3-chloroacrylic acid

Replaces:  9NG3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-29
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.13
Spacegroup name	C 2 2 21
Unit cell lengths	60.608, 101.228, 148.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.800 - 2.200
R-factor	0.1783
Rwork	0.173
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.961
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rpim	0.037	0.325
Number of reflections	21779	964
<I/σ(I)>	19.14
Completeness [%]	92.4
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	(0.05 citric acid, 0.05 BIS-TRIS propane) pH 5 20% w/v PEG 3,352