9M4U

Crystal Structure of Sortase E mutant P94A from Thermobifida fusca

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.965459
Spacegroup name	I 4
Unit cell lengths	111.976, 111.976, 71.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.180 - 1.690
R-factor	0.15106
Rwork	0.149
R-free	0.18108
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.667
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]	79.180	1.740
High resolution limit [Å]	1.690	1.690
Rmerge	0.069	0.617
Rmeas	0.075	0.681
Rpim	0.029	0.282
Number of reflections	43701	2185
<I/σ(I)>	15.1	2.4
Completeness [%]	92.9
Redundancy	6.4
CC(1/2)	0.998	0.789

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