7MS9

Crystal structure of E114D mutant of Cg10062 with a covalent intermediate of the hydration of acetylenecarboxylic acid

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	2019-06-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	107.319, 146.299, 146.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.090 - 2.200
R-factor	0.1839
Rwork	0.183
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ms0
RMSD bond length	0.003
RMSD bond angle	0.580
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.090	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.116
Rmeas	0.127
Rpim	0.050	0.826
Number of reflections	116532	11226
<I/σ(I)>	14.1
Completeness [%]	99.5
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	300	100 mM potassium sulfate, 10% w/v PEG3350