9QSW

Crystal structure of an NtA622L variant in complex with NADP+ and Nicotinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03272
Spacegroup name	P 1 21 1
Unit cell lengths	41.026, 63.353, 61.088
Unit cell angles	90.00, 105.68, 90.00

Refinement procedure

Resolution	43.104 - 1.680
Rwork	0.179
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.186
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.104	43.100	1.700
High resolution limit [Å]	1.680	9.020	1.680
Rmerge	0.178	0.080	1.685
Rmeas	0.212	0.095	2.006
Rpim	0.113	0.050	1.073
Number of reflections	34175	238	1666
<I/σ(I)>	7.2
Completeness [%]	98.6
Redundancy	6.7	6.3	6.6
CC(1/2)	0.993	0.992	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.05 M Tris pH 8.5, 1.0 M Ammonium sulfate, 5 mM Nicotinic acid, 5 mg/ml protein (Index HT screen condition 6)