9DMA

Crystal structure of cobalt-bound human ADO C18S/C239S variant in complex with hydralazine at 1.89 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97145
Spacegroup name	C 2 2 21
Unit cell lengths	56.343, 95.052, 117.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.470 - 1.890
R-factor	0.2161
Rwork	0.213
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.867
Data reduction software	DENZO (1.21)
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.21)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.890	5.130	1.890
Rmerge	0.102	0.055	0.779
Rmeas	0.108	0.059	0.844
Rpim	0.035	0.019	0.300
Total number of observations	206106
Number of reflections	24951	1389	1157
<I/σ(I)>	4.6
Completeness [%]	96.8	99	92.3
Redundancy	8.3	8.6	6.4
CC(1/2)	0.999	0.998	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M (NH4)2SO4, 0.1 M Bis-Tris pH 5.5, 20% w/v PEG 3350