4WK5

Crystal structure of a Isoprenoid Synthase family member from Thermotoga neapolitana DSM 4359, target EFI-509458

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-14
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	71.223, 118.458, 79.685
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.551 - 1.700
R-factor	0.1802
Rwork	0.179
R-free	0.20640
RMSD bond length	0.007
RMSD bond angle	1.011
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.077	0.044	0.975
Rmeas	0.081	0.048
Rpim	0.031	0.019	0.388
Total number of observations	274712
Number of reflections	37530
<I/σ(I)>	9.4
Completeness [%]	100.0	99.2	100
Redundancy	7.3	6.9	7.3
CC(1/2)		0.998	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	Protein (24.6 mg/ml, 10 mM Hepes pH 7.5, 150 mM NaCl, 5% glycerol); Reservoir (0.8 M Ammonium Sulfate, 0.1 M tri-Sodium Citrate pH 4)