3Q7U

Structure of Mtb 2-C-methyl-D-erythritol 4-phosphate cytidyltransferase (IspD) complexed with CTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	55.214, 76.756, 131.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.378 - 2.100
R-factor	0.1906
Rwork	0.188
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i52
RMSD bond length	0.007
RMSD bond angle	1.145
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.430	42.430	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.096	0.053	0.420
Total number of observations		27403	26560
Number of reflections	33407
<I/σ(I)>	8.7	21.4	2.7
Completeness [%]	100.0	100	100
Redundancy	8.03	7.69	8.01

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.4M NaH2PO4, 1.6M K2HPO4, 0.1M imidazole, 0.2M NaCl, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K