3SD7

1.7 Angstrom Resolution Crystal Structure of Putative Phosphatase from Clostridium difficile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Detector technology	CCD
Collection date	2011-06-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	I 41
Unit cell lengths	116.333, 116.333, 36.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.650 - 1.700
R-factor	0.16877
Rwork	0.167
R-free	0.19298
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mc1
RMSD bond length	0.013
RMSD bond angle	1.298
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.048	0.541
Number of reflections	26648
<I/σ(I)>	35	2.8
Completeness [%]	99.2	91.1
Redundancy	7.2	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	295	Protein: 7.1mG/mL, 0.5M Sodium chloride, 0.01M Tris, pH 8.3, Screen: JCSG+, D12, 0.04M Potassium Phosphate, 16% (w/v) PEG 8000, 20% (v/v) Glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 295K