9TZH

X-ray structure of S. cerevisiae threonlycarbamoyladenosine dehydratase 1 (residues 50-429) in complex with AMP at 3.7 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	259.440, 259.440, 236.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.030 - 3.700
R-factor	0.2732
Rwork	0.273
R-free	0.28470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.551
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.030	3.800
High resolution limit [Å]	3.700	3.700
Number of reflections	49801	3806
<I/σ(I)>	6.7
Completeness [%]	98.8
Redundancy	5.7
CC(1/2)	0.989	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	1.98 M sodium malonate pH 7.0