8REP

Crystal structure of oxidized ThyX-Y91F mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980113
Spacegroup name	P 21 21 21
Unit cell lengths	54.919, 116.801, 142.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.530 - 2.201
R-factor	0.2228
Rwork	0.222
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.880
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.398	90.398	2.238
High resolution limit [Å]	2.201	5.973	2.201
Rmerge	0.233	0.081	2.403
Rmeas	0.253	0.088	2.637
Rpim	0.098	0.034	1.067
Total number of observations	309734	16457	13962
Number of reflections	47316	2527	2301
<I/σ(I)>	5.57	13.5	1.14
Completeness [%]	99.7	97.9	100
Redundancy	6.55	6.51	6.07
CC(1/2)	0.990	0.995	0.347
Anomalous redundancy	3.5	3.7	3.1
CC(ano)	-0.167	-0.301	0.008
|DANO|/σ(DANO)	0.7	0.5	0.7

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