9DY4

Crystal structure of iron-bound human ADO C18S/C239S variant soaked in hydralazine at 2.39 Angstrom resolution

This is a non-PDB format compatible entry.

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	2024-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	56.203, 95.175, 117.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.390 - 2.390
R-factor	0.258
Rwork	0.253
R-free	0.30800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.065
Data reduction software	DENZO (1.21)
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.430
High resolution limit [Å]	2.390	6.480	2.390
Rmerge	0.181	0.132	0.805
Rmeas	0.194	0.142	0.884
Rpim	0.069	0.050	0.351
Total number of observations	95946
Number of reflections	12657	718	586
<I/σ(I)>	4.1
Completeness [%]	98.2	99.9	94.1
Redundancy	7.6	8.1	5.4
CC(1/2)	0.951	0.988	0.876

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