7MS8

Crystal structure of Y103F 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 41 3 2
Unit cell lengths	146.684, 146.684, 146.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.650 - 2.500
R-factor	0.2213
Rwork	0.218
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ms0
RMSD bond length	0.006
RMSD bond angle	0.902
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.650	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.103
Rmeas	0.108
Rpim	0.033	0.482
Number of reflections	19222	1895
<I/σ(I)>	15.6
Completeness [%]	99.8
Redundancy	10.4

Crystallization Conditions

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