8REN

Crystal structure of reduced ThyX

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	2021-12-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978565
Spacegroup name	P 21 21 21
Unit cell lengths	53.683, 116.615, 140.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.520 - 2.139
R-factor	0.2211
Rwork	0.220
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.830
Data reduction software	XDS (Feb 5, 2021)
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]	89.751	89.751	2.388
High resolution limit [Å]	2.139	7.058	2.139
Rmerge	0.097	0.032	1.242
Rmeas	0.104	0.035	1.323
Rpim	0.038	0.013	0.453
Total number of observations	233504	10525	12837
Number of reflections	30639	1530	1532
<I/σ(I)>	11.78	38.28	1.52
Completeness [%]	93.4	99.7	78.5
Completeness (spherical) [%]	61.8	99.7	11.2
Completeness (ellipsoidal) [%]	93.4	99.7	78.5
Redundancy	7.62	6.88	8.38
CC(1/2)	0.999	0.999	0.653
Anomalous completeness (spherical)	60.1	100.0	10.3
Anomalous completeness	93.0	100.0	78.5
Anomalous redundancy	4.1	4.1	4.5
CC(ano)	-0.022	-0.046	0.027
|DANO|/σ(DANO)	0.8	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.893 Å	1.000, 1.000, 1.000
2.428 Å	0.000, 0.000, 0.000
2.138 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