4JMD

Enduracididine biosynthesis enzyme MppR complexed with the condensation product of pyruvate and imidazole 4-carboxaldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 31 2 1
Unit cell lengths	110.000, 110.000, 87.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.867 - 1.670
R-factor	0.1482
Rwork	0.147
R-free	0.16910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SeMet-SAD model refined to 2.2 Angstrom-resolution
RMSD bond length	0.009
RMSD bond angle	1.313
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.870	1.730
High resolution limit [Å]	1.670	1.670
Rmerge	0.062	0.475
Number of reflections	71343
<I/σ(I)>	26.3	3.5
Completeness [%]	99.1	91.8
Redundancy	9	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	25-30% PEG 3350, 0.2M (NH4)2SO4, 1-10mM HEPES. Drops contained 2 ul of protein solution at 12-18 mg/mL (~380-750 uM) and 1 ul of crystallization solution, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K