9WYA

Structure of a highly active sortase A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-07-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	39.360, 61.460, 61.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.190 - 1.930
R-factor	0.2037
Rwork	0.202
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2kid
RMSD bond length	0.011
RMSD bond angle	1.440
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.000
High resolution limit [Å]	1.930	1.930
Number of reflections	14341	1429
<I/σ(I)>	7.8
Completeness [%]	99.6
Redundancy	8.5
CC(1/2)	0.991	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES pH7.5, 0.2 M CaCl, 2.0M Ammonium Sulfate