6MTG

A Single Reactive Noncanonical Amino Acid is Able to Dramatically Stabilize Protein Structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	51.948, 100.036, 125.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.890 - 1.850
R-factor	0.1718
Rwork	0.169
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h2w
RMSD bond length	0.017
RMSD bond angle	2.006
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.157	29.876	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.058	1.523
Rmeas	0.162	0.061	1.581
Rpim	0.044	0.017	0.419
Number of reflections	56066	1932	8044
<I/σ(I)>	11.5		1.8
Completeness [%]	99.3	97.9	99.3
Redundancy	13.4	11.9	13.9
CC(1/2)	0.998		0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	100mM Potassium Formate and 26% PEG 3350