9N7J

Glutarate L-2-hydroxylase Q184C mutant-5'-Mal-C6-TTTT DNA conjugate at 3.12 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	124.759, 124.759, 137.221
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.374 - 3.121
Rwork	0.225
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.337
Data reduction software	XDS (20220820)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (5.8.0430)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.310	92.310	3.340
High resolution limit [Å]	3.120	8.830	3.120
Rmerge	0.378	0.092	2.175
Rmeas	0.404	0.098	2.332
Rpim	0.142	0.033	0.839
Number of reflections	19914	1004	3529
<I/σ(I)>	6.9	21.5	1.4
Completeness [%]	100.0	100	100
Redundancy	14.8	13.3	14.7
CC(1/2)	0.994	0.998	0.541

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