8WKD

Connectase T1A C192S mutant from Methanocaldococcus mazei with peptide substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2023-07-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	54.100, 100.970, 32.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.690 - 1.980
R-factor	0.2209
Rwork	0.218
R-free	0.26930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.021
RMSD bond angle	2.380
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((1.21rc1_5015: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.690	2.070
High resolution limit [Å]	1.980	1.980
Number of reflections	61160	6196
<I/σ(I)>	13.17
Completeness [%]	100.0
Redundancy	9.9
CC(1/2)	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	291.15	0.1 M Tris pH 8.2, 0.05 M NaCl, 24% PEG 4000