4ZDQ

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

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	2015-04-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	45.900, 138.950, 76.920
Unit cell angles	90.00, 101.94, 90.00

Refinement procedure

Resolution	26.932 - 2.300
R-factor	0.2074
Rwork	0.205
R-free	0.25710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4ys8
RMSD bond length	0.002
RMSD bond angle	0.563
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.081	0.031	0.539
Rmeas	0.094	0.037	0.626
Total number of observations	159992
Number of reflections	41718	465	3058
<I/σ(I)>	13.44	35.65	2.84
Completeness [%]	99.7	94.5	99.6
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.05	290	ButhA.00168.a.A1.PW33338 at 30.46 mg/ml mixed 1:1 with JCSG+(e11): 10.73% PEG-8000, 80mM Sodium Cacodylate/ HCl, pH=6.04, 160mM Calcium acetate, 20% glycerol. Apo crystals were soaked with 1mM MgCl2, CTP, and D-erythritol-4-phosphate