9N53

Glutarate L-2-hydroxylase K270C mutant-5'-Mal-C2-AAATTT DNA conjugate in P 4 21 2 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	P 4 21 2
Unit cell lengths	123.840, 123.840, 127.128
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.620 - 1.650
R-factor	0.19285
Rwork	0.192
R-free	0.21535
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.520
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]	34.620	34.620	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.132	0.025	3.414
Rmeas	0.140	0.027	3.634
Rpim	0.047	0.009	1.239
Number of reflections	118646	842	5811
<I/σ(I)>	14.4	66	0.9
Completeness [%]	100.0	98.3	100
Redundancy	16.5	14.3	16.5
CC(1/2)	0.999	1.000	0.356

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