3RPE

1.1 Angstrom Crystal Structure of Putative Modulator of Drug Activity (MdaB) from Yersinia pestis CO92.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-14
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 32
Unit cell lengths	66.497, 66.497, 76.208
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.800 - 1.100
R-factor	0.10047
Rwork	0.100
R-free	0.11737
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b3d
RMSD bond length	0.010
RMSD bond angle	1.547
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.049	0.517
Number of reflections	153499
<I/σ(I)>	33	2.95
Completeness [%]	99.9	100
Redundancy	5.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	Protein: 7.8 mg/mL, 0.5 M sodium chloride, 5 mM FAD, 0.01 M Tris, pH 8.3, Screen: PACT (A2), 0.1 M SPG buffer, pH 5.0, 25% w/v PEG1500, VAPOR DIFFUSION, SITTING DROP, temperature 295K