9N57

Glutarate L-2-hydroxylase K270C mutant-5'-Mal-C2-AAATTT DNA conjugate in I422 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	I 4 2 2
Unit cell lengths	120.996, 120.996, 137.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.427 - 1.640
Rwork	0.165
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.436
Data reduction software	XDS (20230630)
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]	33.430	33.430	1.670
High resolution limit [Å]	1.640	8.980	1.640
Rmerge	0.181	0.064	4.584
Rmeas	0.193	0.069	4.902
Rpim	0.066	0.023	1.729
Number of reflections	62305	442	3031
<I/σ(I)>	10	32.9	0.8
Completeness [%]	100.0	98.1	100
Redundancy	16.3	13.6	15.6
CC(1/2)	0.996	0.998	0.260

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.08 M Sodium chloride, 0.04 M Sodium cacodylate trihydrate pH 7.0, 30 % v/v (+/-)-2-Methyl-2,4-pentanediol, 0.012 M Spermine tetrahydrochloride