8HCI

Crystal structure of a holoenzyme Fe-free TglHI 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	2021-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	77.952, 86.314, 91.994
Unit cell angles	90.00, 109.66, 90.00

Refinement procedure

Resolution	61.150 - 3.399
Rwork	0.227
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2 Predict
RMSD bond length	0.003
RMSD bond angle	0.596
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]	61.150	3.520
High resolution limit [Å]	3.399	3.399
Number of reflections	15758	1580
<I/σ(I)>	5.58
Completeness [%]	98.3
Redundancy	3.3
CC(1/2)	0.958	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	0.2 M Potassium sodium tartrate tetrahydrate, 20% w/v polyethylene glycol 3350