9M5J

Crystal Structure of the double mutant (P94A and Y128A) of Sortase E from Thermobifida fusca

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-08
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.885603
Spacegroup name	I 4
Unit cell lengths	111.973, 111.973, 72.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.270 - 1.600
R-factor	0.15048
Rwork	0.149
R-free	0.18689
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.504
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.270	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.059	0.497
Rmeas	0.071	0.584
Rpim	0.039	0.304
Number of reflections	44093	2205
<I/σ(I)>	9.6	1.9
Completeness [%]	87.1
Redundancy	3.1
CC(1/2)	0.994	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	1.5M Lithium sulfate, 0.1M HEPES-NaOH, pH 7.5