9NDU

Crystal Structure of Ferric Human ADO C18S/C239S Variant in Complex with Hydralazine at 1.98 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	2024-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	55.607, 87.468, 118.362
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.620 - 1.980
R-factor	0.2198
Rwork	0.217
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.970
Data reduction software	DENZO (1.21)
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.111	0.058	0.998
Rmeas	0.118	0.062	1.078
Rpim	0.041	0.022	0.393
Total number of observations	315464
Number of reflections	40543	2207	1917
<I/σ(I)>	6.1
Completeness [%]	99.0	98.4	95.3
Redundancy	7.8	7.5	6.2
CC(1/2)	0.998	0.998	0.808

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