4JME

Enduracididine biosynthesis enzyme MppR complexed with 2-keto-enduracididine

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	2012-06-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 31 2 1
Unit cell lengths	109.900, 109.900, 87.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.277 - 1.700
R-factor	0.1511
Rwork	0.150
R-free	0.17310
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	SeMet-SAD model refined to 2.2 Angstrom-resolution
RMSD bond length	0.010
RMSD bond angle	1.297
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.8_1069)
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.280	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.048	0.420
Number of reflections	67228
<I/σ(I)>	39.2	3.8
Completeness [%]	99.9	100
Redundancy	5.6	5.2

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