6L4X

Turning an asparaginyl endopeptidase into a peptide ligase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-08
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 2 21 21
Unit cell lengths	44.900, 79.290, 134.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.000 - 2.644
R-factor	0.2084
Rwork	0.207
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6l4v
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3 (3-OCT-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.090	2.790
High resolution limit [Å]	2.640	2.640
Number of reflections	14697
<I/σ(I)>	6.4	2.7
Completeness [%]	100.0
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.2	298	0.1M Sodium formate; 0.1M Ammonium acetate; 0.1M Sodium citrate tribasic dihydrate; 0.1M Potassium sodium tartrate tetrahydrate; 0.1M Sodium oxamate 0.1M HEPES, 0.1M MOPS, 10% Ethylen Glycol, 8% PEG8000