4K3Z

Crystal structure of D-erythrulose 4-phosphate dehydrogenase from Brucella melitensis, solved by iodide SAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 62 2 2
Unit cell lengths	103.500, 103.500, 256.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.860 - 1.950
R-factor	0.1944
Rwork	0.193
R-free	0.22570
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.366
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.090	0.028	0.257
Number of reflections	59958	760	3912
<I/σ(I)>	24.13	42.49	6.65
Completeness [%]	99.7	90.4	97.6
Redundancy	17.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	EmeraldBio JCSG screen, a3: 20% PEG 3350, 200mM ammonium citrate; BrmeA.18135.a.A1.PS01411 at 20mg/ml; crystal from tray 235328a3 incubated with 500mM NaI, 20% EG in 2 steps, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 290K
2