9QRG

Crystal structure of mutant NtA622L in complex with NADP+ and Nicotinamide

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	2022-11-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03323
Spacegroup name	P 21 21 21
Unit cell lengths	43.289, 47.459, 142.623
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.031 - 1.300
Rwork	0.134
R-free	0.16820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.910
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]	47.460	47.460	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.028	0.024	0.762
Rmeas	0.033	0.030	0.940
Rpim	0.017	0.017	0.542
Number of reflections	64136	482	1560
<I/σ(I)>	26.6
Completeness [%]	87.8
Redundancy	6.4	4.6	4.3
CC(1/2)	0.999	0.998	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	3.75 mg/ml purified A119, 0.1 M Sodium formate, 10% w/v Polyethylene glycol 3,350 (Index HT Screen condition 90)