4YS8

Crystal Structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) from Burkholderia thailandensis

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	2015-02-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	45.650, 138.310, 78.590
Unit cell angles	90.00, 101.89, 90.00

Refinement procedure

Resolution	29.529 - 2.450
R-factor	0.2181
Rwork	0.216
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vgw
RMSD bond length	0.004
RMSD bond angle	0.780
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.077	0.022	0.551
Rmeas	0.089	0.026	0.640
Total number of observations	134066
Number of reflections	34999	384	2593
<I/σ(I)>	14.76	38.32	2.87
Completeness [%]	99.8	92.8	100
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	ButhA.00168.a.A1.PW33338 at 30.46 mg/ml was incuabted with 6mM MgCl2 and 6mM ATP, then mixed 1:1 with JCSG+(e11): 14.4% PEG-8000, 80mM Sodium Cacodylate/ HCl, pH=6.5, 160mM Calcium acetate, 20% glycerol