6WVS

Hyperstable de novo TIM barrel variant DeNovoTIM15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 32
Unit cell lengths	53.199, 53.199, 64.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.440 - 2.202
R-factor	0.2025
Rwork	0.192
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta design model of protein
RMSD bond length	0.003
RMSD bond angle	0.509
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.18rc2_3793)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.440	2.281
High resolution limit [Å]	2.202	2.202
Rmerge	0.204	2.759
Rmeas	0.216	2.943
Rpim	0.072	1.015
Number of reflections	10232	7829
<I/σ(I)>	8.32	2.31
Completeness [%]	99.5	97.44
Redundancy	9.1	8.2
CC(1/2)	0.988	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	10% w/v PEG 20 000, 20% v/v PEG MME 550, 0.02 M each of each 1,6-hexanediol, 1-butanol, (RS)-1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol, 0.1 M bicine/Trizma base pH 8.5