2G0I

Crystal structure of SMU.848 from Streptococcus mutans

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-05
Detector	MARRESEARCH
Wavelength(s)	0.9797, 0.9799, 1.0
Spacegroup name	P 21 21 21
Unit cell lengths	46.617, 60.995, 85.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.570 - 1.850
R-factor	0.213
Rwork	0.208
R-free	0.25300
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.476
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.06)
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.069	0.479
Number of reflections	21004	2051
<I/σ(I)>	7.7
Completeness [%]	99.9	99.9
Redundancy	5.3	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	0.1M HEPES-NaOH, PH7.5, 0.6%PEG400, 0.2M CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 289K
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	0.1M HEPES-NaOH, PH7.5, 0.6%PEG400, 0.2M CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 289K
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	0.1M HEPES-NaOH, PH7.5, 0.6%PEG400, 0.2M CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 289K