6Q9T

Protein-aromatic foldamer complex crystal structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112
Spacegroup name	P 21 21 2
Unit cell lengths	79.300, 80.960, 45.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.620 - 2.680
R-factor	0.21732
Rwork	0.215
R-free	0.26025
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.013
RMSD bond angle	2.009
Data reduction software	XDS (VERSION Nov 11, 2017 BUILT=20171111)
Data scaling software	XDS (VERSION Nov 11, 2017 BUILT=20171111)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.620	2.840
High resolution limit [Å]	2.680	2.680
Rmeas	0.099	0.990
Number of reflections	8622	1262
<I/σ(I)>	17.96	2.02
Completeness [%]	98.6	91.3
Redundancy	12.8	12.64
CC(1/2)	0.998	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	293	Ammonium sulfate 0.2 M, Sodium acetate 0.1 M pH 5.7, PEG 4000 14%, Sodium azide 3 mM