8XHY

The complex structure of mutant T307A of SsBcmE and its natural substrate cIL

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	47.320, 81.970, 82.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.701 - 1.710
R-factor	0.162689693312
Rwork	0.160
R-free	0.20498
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8xhp
RMSD bond length	0.013
RMSD bond angle	1.162
Data reduction software	XDS (Version June 30, 2023)
Data scaling software	XDS (Version June 30, 2023)
Phasing software	PHASER (1.12_2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.701	1.770
High resolution limit [Å]	1.710	1.710
Rmerge	0.036	1.414
Rpim		0.406
Number of reflections	35306	2574
<I/σ(I)>	12.9	2.2
Completeness [%]	100.0	100
Redundancy	13	12.9
CC(1/2)	0.999	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.26 M Sodium phosphate monobasic monohydrate/ 0.14 M Potassium phosphate dibasic pH 5.6