3L78

The crystal structure of SMU.1142C from Streptococcus mutans UA159

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-16
Detector	MAR CCD 165 mm
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	45.565, 47.473, 56.396
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.318 - 1.900
R-factor	0.1909
Rwork	0.186
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z3e
RMSD bond length	0.004
RMSD bond angle	0.813
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.070	0.049	0.319
Rmeas	0.070
Total number of observations	134385
Number of reflections	9865
<I/σ(I)>	10.7
Completeness [%]	99.9	99.7	98.8
Redundancy	13.3	12.3	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.85 NaNO3, 0.1M NaCAD pH 6.5, 15% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K