9R5A

Crystal structure of an NtA622L variant in complex with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-27
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 1 21 1
Unit cell lengths	64.745, 65.241, 116.838
Unit cell angles	90.00, 101.60, 90.00

Refinement procedure

Resolution	47.504 - 1.654
Rwork	0.191
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.076
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]	47.504	47.500	1.680
High resolution limit [Å]	1.650	9.060	1.650
Rmerge	0.074	0.050	0.984
Rmeas	0.101	0.070	1.344
Rpim	0.068	0.049	0.910
Number of reflections	112073	712	4819
<I/σ(I)>	8
Completeness [%]	98.4
Redundancy	3.5	2.9	2.6
CC(1/2)	0.996	0.978	0.244

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	Index screen condition 78: 0.1 M Ammonium acetate, 0.05 M BIS-TRIS pH 5.5, 12.5% w/v Polyethylene glycol 3,350; 5mg/ml protein, 1mM NADP+, 1mM Trigonelline