4S24

1.7 Angstrom Crystal Structure of of Putative Modulator of Drug Activity (apo- form) 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	2014-12-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 61 2 2
Unit cell lengths	72.046, 72.046, 166.766
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.410 - 1.700
R-factor	0.14937
Rwork	0.149
R-free	0.16591
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.432
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	SHELXS
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.067	0.560
Number of reflections	29069
<I/σ(I)>	62.5	6.2
Completeness [%]	99.9	100
Redundancy	15.2	15.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	295	Protein: 10.2 mg/ml, 0.1M Tris HCl (pH 8.3), Screen: JSCG+ (C6), 0.1M Phosphate-citrate (pH 4.2), 40% (v/v) PEG 300, VAPOR DIFFUSION, SITTING DROP, temperature 295K