8GUN

Crystal structure of mutant H528A of EsaD from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CAMD BEAMLINE GCPCC
Synchrotron site	CAMD
Beamline	GCPCC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-07
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.978690
Spacegroup name	I 4 2 2
Unit cell lengths	106.548, 106.548, 151.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.069 - 2.300
R-factor	0.186331060641
Rwork	0.181
R-free	0.23297
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.003
RMSD bond angle	0.604
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.900	2.370
High resolution limit [Å]	2.250	2.250
Number of reflections	35443	2713
<I/σ(I)>	17.6
Completeness [%]	96.0
Redundancy	10.8
CC(1/2)	0.998	0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2M (CH3COO)2Mg, 20% PEG3350