7KAV

Crystal structure of OhyA-PEG400 complex from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	188.804, 113.155, 118.754
Unit cell angles	90.00, 117.21, 90.00

Refinement procedure

Resolution	47.094 - 1.843
R-factor	0.1671
Rwork	0.167
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uir
RMSD bond length	0.006
RMSD bond angle	0.725
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.094	1.870
High resolution limit [Å]	1.840	1.840
Rpim	0.046	0.196
Number of reflections	175248	17688
<I/σ(I)>	14
Completeness [%]	91.9
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	Crystallized: 20% PEG 400, 100 mM calcium acetate, 100 mM MES, pH 6.0. Cryo: 20% PEG 400, 100 mM calcium acetate, 100 mM MES, pH 6.0, 30% glycerol