3D4E

Crystal structure of putative beta-lactamase inhibitor protein (NP_721579.1) from STREPTOCOCCUS MUTANS at 1.40 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97932,0.97916
Spacegroup name	C 1 2 1
Unit cell lengths	180.695, 28.373, 32.640
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	32.634 - 1.400
R-factor	0.176
Rwork	0.175
R-free	0.20100
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.539
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.634		1.450
High resolution limit [Å]	1.400	3.010	1.400
Rmerge	0.044	0.028	0.501
Number of reflections	32922	3419	3244
<I/σ(I)>	12.9	27.7	2.4
Completeness [%]	99.4	98.5	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	277	1.0000M LiCl, 20.0000% PEG-6000, 0.1M Citrate pH 4.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K