9O2O

cis-CaaD E114Q mutant with a covalent hydroxypropionate intermediate of the hydration of acetylenecarboxylic acid

Replaces:  9NGN

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	60.374, 100.420, 147.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.600 - 1.930
R-factor	0.216
Rwork	0.214
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.952
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	1.960
High resolution limit [Å]	1.930	1.930
Rpim	0.027	0.207
Number of reflections	30885	1638
<I/σ(I)>	19.59
Completeness [%]	90.0
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	(0.05 M citric acid, 0.05 M BIS-TRIS propane)pH 5 20% w/v PEG 3,350