5CF3

Crystal structures of Bbp from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	I 2 2 2
Unit cell lengths	96.241, 98.924, 102.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.593 - 2.031
R-factor	0.2185
Rwork	0.217
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f24
RMSD bond length	0.007
RMSD bond angle	1.097
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	2.030	4.370	2.030
Rmerge	0.078	0.042	0.448
Total number of observations	115200
Number of reflections	31074
<I/σ(I)>	12
Completeness [%]	96.8	95.9	89.3
Redundancy	3.7	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	crystals were grown in 0.2 M calcium acetate hydrate, 0.1 M sodium cacodylate trihydrate pH6.5, 18% PEG8000 Protein concentration was 30mg/ml