6W90

De novo designed NTF2 fold protein NT-9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.116
Spacegroup name	P 21 21 21
Unit cell lengths	33.500, 51.990, 66.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.940 - 1.500
R-factor	0.1876
Rwork	0.186
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	design model
RMSD bond length	0.013
RMSD bond angle	1.310
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.940	1.530
High resolution limit [Å]	1.500	1.500
Rpim	0.019	0.283
Number of reflections	19203	895
<I/σ(I)>	18.5	1.8
Completeness [%]	99.9
Redundancy	22.7
CC(1/2)	0.999	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1M MES Buffer, 30% PEG-600, 5% PEG-1000, 10% Glycerol