7VEG

Understanding NH-pi interaction between Gln and Phe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9798
Spacegroup name	P 21 2 21
Unit cell lengths	24.093, 28.016, 73.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.890 - 1.390
R-factor	0.169
Rwork	0.165
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yan
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.420
High resolution limit [Å]	1.380	1.380
Number of reflections	9680
<I/σ(I)>	46.3
Completeness [%]	98.2
Redundancy	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		274	PEG 3350, potassium nitrate