5B8F

X-ray Crystal Structure of a 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-25
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	80.560, 100.210, 54.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.981 - 1.450
R-factor	0.1395
Rwork	0.138
R-free	0.16920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gx1
RMSD bond length	0.010
RMSD bond angle	1.253
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.049	0.023	0.500
Rmeas	0.053	0.025	0.538
Total number of observations	579986
Number of reflections	79313	1001	5792
<I/σ(I)>	23.44	57.63	3.63
Completeness [%]	100.0	98.8	100
Redundancy	7.31

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	Morpheus C12: 12.5% PEG-1000, 12.5% PEG-3350, 12.5% MPD, 0.1M Bicine/Trizma base, pH=8.5, 0.03M each sodium nitrate, disodium hydrogen phosphate, ammonium sulfate