5CXD

1.75 Angstrom resolution crystal structure of the apo-form acyl-carrier-protein synthase (AcpS) (acpS; purification tag off) from Staphylococcus aureus subsp. aureus COL in the I4 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	I 4
Unit cell lengths	103.117, 103.117, 71.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.290 - 1.750
R-factor	0.17027
Rwork	0.169
R-free	0.20336
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jm7
RMSD bond length	0.010
RMSD bond angle	1.436
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.077	0.740
Number of reflections	37637
<I/σ(I)>	22.86	2.34
Completeness [%]	99.9	100
Redundancy	7.4	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	Protein (purification tag off): 4.6 mg/mL in 10 mM Tris-HCL pH 8.3, 500 mM NaCl 5 mM BME 1 mM CaCl2 150 mM imidazole Crystallization: The PACT Suite B8(20): 200 mM Ammonium chloride 100 mM MES pH 6.0 20 % (w/v) PEG 6000 Cryo: crystallization condition