8DQ7

The structure of NicA2 variant F104L/A107T/S146I/G317D/H368R/L449V/N462S from Pseudomonas putida

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	85.510, 85.510, 122.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.760 - 2.100
R-factor	0.1534
Rwork	0.151
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c4a
RMSD bond length	0.012
RMSD bond angle	1.051
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]	42.760	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	51280	4187
<I/σ(I)>	17.6	4.3
Completeness [%]	99.9
Redundancy	7.6
CC(1/2)	0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	100 mM sodium citrate tribasic dihydrate pH 5.0, 18% PEG 6000