9N7I

Glutarate L-2-hydroxylase Q184C mutant-5'-Mal-C6-AAATTT DNA conjugate at 3.15 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	P 4 21 2
Unit cell lengths	123.556, 123.556, 135.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.520 - 3.150
Rwork	0.223
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.916
Data reduction software	XDS (20220820)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	135.900	135.900	3.370
High resolution limit [Å]	3.150	8.910	3.150
Rmerge	0.498	0.082	3.411
Rmeas	0.516	0.085	3.530
Rpim	0.134	0.022	0.907
Number of reflections	18850	954	3338
<I/σ(I)>	8.6	32.3	1.3
Completeness [%]	100.0	99.6	100
Redundancy	27.1	24	28.5
CC(1/2)	0.996	0.999	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M MES monohydrate pH 6.5, 1.6 M Magnesium sulfate heptahydrate