5U47

1.95 Angstrom Resolution Crystal Structure of Penicillin Binding Protein 2X from Streptococcus thermophilus

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	2016-11-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	53.535, 78.494, 164.856
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.550 - 1.950
R-factor	0.17146
Rwork	0.169
R-free	0.20966
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qme
RMSD bond length	0.009
RMSD bond angle	1.422
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.078	0.759
Number of reflections	51840
<I/σ(I)>	21.7	2.5
Completeness [%]	100.0	100
Redundancy	5.9	6
CC(1/2)		0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	Protein: 8.0 mg/ml, 0.25M Sodium chloride, 0.01M Tris HCl (pH 8.3), Screen: Classics II (G6), 0.2M Ammonium acetate, 0.1M Bis-Tris (pH 5.5), 25% (w/v) PEG 3350