9QWY

Crystal structure of an NtA622L variant in complex with NADPH and Trigonelline

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.87313
Spacegroup name	P 1 21 1
Unit cell lengths	66.227, 64.917, 115.352
Unit cell angles	90.00, 101.51, 90.00

Refinement procedure

Resolution	56.293 - 2.600
Rwork	0.206
R-free	0.26780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.671
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.920	64.920	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.267	0.098	1.026
Rmeas	0.377	0.138	1.449
Rpim	0.266	0.098	1.023
Number of reflections	29126	697	3585
<I/σ(I)>	5.9
Completeness [%]	97.8
Redundancy	3.3	2.9	3.5
CC(1/2)	0.615	0.777	0.436

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	5 mg/ml Protein, 1 mM Trigonelline, 0.5 mM NADPH, 0.1 M Sodium chloride, 0.05 M BIS-TRIS, 12.5% PEG 3350, 500x diluted seed stock