9N45

Crystal structure of none-heme iron enzyme (TqaM) from Trichoderma atroviride bound with iron and 2-aminoisobutyric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-18
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	114.068, 124.174, 185.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.440 - 2.150
R-factor	0.2185
Rwork	0.217
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.574
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.440	2.200
High resolution limit [Å]	2.150	2.150
Rmerge	0.159
Number of reflections	71125	4543
<I/σ(I)>	10.8	3.4
Completeness [%]	99.2
Redundancy	12.1
CC(1/2)	0.992	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.1 M Calcium acetate, 0.1 M Sodium cacodylate, pH 5.5, 12% (w/v) PEG 8000