6L4V

Turning an asparaginyl endopeptidase into a peptide ligase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-28
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000040
Spacegroup name	P 21 21 2
Unit cell lengths	79.000, 133.800, 44.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.750 - 1.350
R-factor	0.1751
Rwork	0.174
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h0i
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3 (3-OCT-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.750	1.390
High resolution limit [Å]	1.350	1.350
Rmerge	0.057	1.580
Number of reflections	103635
<I/σ(I)>	14.16	0.9
Completeness [%]	99.8
Redundancy	6.2

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 Sodium HEPES; 0.1M MOPS 10% v/v Ethylene glycol; 8 % w/v PEG 8000