7Q3K

Computationally designed thioredoxin subjected to stability optimizing mutations.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 31
Unit cell lengths	70.850, 70.850, 75.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.570 - 2.250
R-factor	0.3055
Rwork	0.286
R-free	0.30070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j7d
RMSD bond length	0.011
RMSD bond angle	1.143
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.570	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.073	0.533
Rmeas	0.079	0.575
Rpim	0.029	0.215
Number of reflections	20043	1984
<I/σ(I)>	14.14	2.9
Completeness [%]	99.9	99.9
Redundancy	7.4	7.1
CC(1/2)	0.999	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	295	0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 25% w/v Polyethylene glycol 4,000 (PEG4000)