8HI7

Crystal structure of a holoenzyme TglHI with two Fe irons for Pseudomonas syringae Peptidyl (S) 2-mercaptoglycine biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 61
Unit cell lengths	117.630, 117.630, 86.763
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	101.870 - 3.250
R-factor	0.2117
Rwork	0.210
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alpha Fold2 Predict
RMSD bond length	0.002
RMSD bond angle	0.492
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.900	3.370
High resolution limit [Å]	3.250	3.250
Number of reflections	10784	1068
<I/σ(I)>	11.98
Completeness [%]	99.3
Redundancy	11.2
CC(1/2)	0.995	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	200 mM Ammonium sulfate, 30% PEG 4000