8DQ8

The structure of NicA2 variant F104L/A107T/S146I/G317D/H368R/L449V/N462S in complex with N-methylmyosmine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2022-02-04
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9787
Spacegroup name	P 43
Unit cell lengths	86.270, 86.270, 122.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.640 - 1.900
R-factor	0.1418
Rwork	0.140
R-free	0.17670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c4a
RMSD bond length	0.016
RMSD bond angle	1.187
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.640	1.940
High resolution limit [Å]	1.900	1.900
Number of reflections	70427	4531
<I/σ(I)>	15.9	4.2
Completeness [%]	100.0
Redundancy	7.6
CC(1/2)	0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	80 mM sodium citrate tribasic dihydrate pH 5.0, 18% PEG 6000