6QB2

Crystal structure of the cystatin-based engineered protein scaffold SQT-1C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 4 21 2
Unit cell lengths	96.124, 96.124, 29.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.990 - 2.500
R-factor	0.276
Rwork	0.275
R-free	0.29480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k9m
RMSD bond length	0.002
RMSD bond angle	0.575
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.990	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.058	0.920
Rmeas	0.061
Rpim	0.018	0.270
Number of reflections	5209	497
<I/σ(I)>	17.39	2.37
Completeness [%]	99.8	99.6
Redundancy	11.9	12.6
CC(1/2)	0.998	0.685

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	38% Dioxane