8REO

Crystal structure of reduced ThyX in complex with dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	54.094, 115.964, 140.527
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.070 - 2.030
R-factor	0.2122
Rwork	0.211
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.870
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.7)
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.442	89.442	2.241
High resolution limit [Å]	2.030	6.638	2.030
Rmerge	0.120	0.044	1.433
Rmeas	0.128	0.048	1.521
Rpim	0.044	0.017	0.505
Total number of observations	310724	13994	16484
Number of reflections	36654	1833	1834
<I/σ(I)>	10.1	31.85	1.52
Completeness [%]	93.6	99.9	68.6
Completeness (spherical) [%]	63.2	99.9	12.5
Completeness (ellipsoidal) [%]	93.6	99.9	68.6
Redundancy	8.48	7.63	8.99
CC(1/2)	0.999	0.999	0.660
Anomalous completeness (spherical)	61.7	99.9	11.6
Anomalous completeness	93.5	99.9	68.9
Anomalous redundancy	4.5	4.4	4.8
CC(ano)	-0.101	-0.163	-0.035
|DANO|/σ(DANO)	0.8	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.781 Å	1.000, 1.000, 1.000
2.291 Å	0.000, 0.000, 0.000
1.968 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	1 uL protein at 5-7 mg/ml in Tris 25 mM pH 8 NaCl 150 mM with 1 ul 42-46% w/v PEG 200 in Tris 0.1M pH 7.5