4G81

Crystal structure of a hexonate dehydrogenase ortholog (target efi-506402 from salmonella enterica, unliganded structure

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	2012-01-01
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 2 21 21
Unit cell lengths	73.650, 94.197, 129.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.678 - 1.900
R-factor	0.1654
Rwork	0.164
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cxr
RMSD bond length	0.007
RMSD bond angle	1.033
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.197	129.356	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.110	0.045	0.664
Total number of observations		16038	66989
Number of reflections	71511
<I/σ(I)>	11.6	12.5	1.2
Completeness [%]	99.8	97.6	99.7
Redundancy	7	6.6	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Protein (10mM Tris pH 7.9 and 5mM MgCl2, Reservoir (0.1 M Bis-Tris Propane:HCl pH 7 1.098 M Malonic acid, 0.15 M Ammonium Citrate Tribasic, 0.072 M Succinic Acid, 0.18 M DL-Malic Acid,0.24 M Sodium Acetate, 0.3 M Sodium Formate, 0.096 M Ammonium Tartrate Dibasic), Cryoprotection (Reservoir, + 20% Ethylene glycol), sitting drop, vapor diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP