3QHD

Crystal structure of 2-C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE Synthase from BURKHOLDERIA PSEUDOMALLEI bound to CYTIDINE, FOL795 and FOL955

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	117.820, 67.950, 60.220
Unit cell angles	90.00, 96.30, 90.00

Refinement procedure

Resolution	19.950 - 1.700
R-factor	0.1584
Rwork	0.157
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mbm
RMSD bond length	0.011
RMSD bond angle	1.398
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.023	0.019	0.125
Number of reflections	50822	570	3066
<I/σ(I)>	30.36	79.28	5.59
Completeness [%]	97.7	92.5	80.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	BupsA.00122.a.A1 W29971. 27 MG/ML PROTEIN IN 20% PEG 4000, 100 MM TRIS, 200 MM NACL, 5 MM ZNCL2. CRYSTALS SOAKED IN 25 MM LIGANDS IN SAME BUFFER FOR 3 WEEKS, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K