4E0U

Crystal structure of CdpNPT in complex with thiolodiphosphate and (S)-benzodiazependione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-09
Detector	PSI PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 43 21 2
Unit cell lengths	137.730, 137.730, 170.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.830 - 2.600
R-factor	0.19792
Rwork	0.196
R-free	0.22888
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o2k
RMSD bond length	0.011
RMSD bond angle	1.203
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.670
High resolution limit [Å]	2.600	2.600
Number of reflections	50027
Completeness [%]	98.0	97.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	10% w/v PEG 4000, 20% v/v glycerol, 0.03 M sodium fluoride, 0.03 M sodium bromide, 0.03 M sodium iodide, 0.1 M bicine/Trizma base pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K