6K0Z

Substrate bound state of Staphylococcus Aureus AldH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	I 4 2 2
Unit cell lengths	176.444, 176.444, 95.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.877 - 2.497
R-factor	0.236562657177
Rwork	0.235
R-free	0.26113
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.056
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.586
High resolution limit [Å]	2.490	2.497
Number of reflections	22379	22579
<I/σ(I)>	11.24
Completeness [%]	84.0
Redundancy	1.9
CC(1/2)	0.985	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1M lithium sulfate, 100mM sodium cacodylate trihyrate