9N5S

Glutarate L-2-hydroxylase K270C mutant-5'-Mal-C2-GC DNA conjugate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-08
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976284
Spacegroup name	I 4 2 2
Unit cell lengths	122.525, 122.525, 136.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.911 - 2.730
Rwork	0.186
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.861
Data reduction software	DIALS (3.17.0)
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]	53.650	53.650	2.860
High resolution limit [Å]	2.730	9.050	2.730
Rmerge	0.381	0.087	2.667
Rmeas	0.395	0.090	2.764
Rpim	0.105	0.024	0.726
Number of reflections	14176	452	1846
<I/σ(I)>	7.4	18.1	1.7
Completeness [%]	100.0	99.7	100
Redundancy	26.7	23.6	27.6
CC(1/2)	0.995	0.998	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	20 % v/v Glycerol, 5 % w/v PEG 3350, 0.05 M Bis-Tris pH 7, 1 M Ammonium sulfate