4JMC

Enduracididine biosynthesis enzyme MppR complexed with pyruvate

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	2010-12-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 31 2 1
Unit cell lengths	110.320, 110.320, 87.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.332 - 1.720
R-factor	0.1581
Rwork	0.157
R-free	0.17830
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	1.264
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.300	34.300	1.810
High resolution limit [Å]	1.720	5.440	1.720
Rmerge	0.063	0.043	0.468
Number of reflections	65173
<I/σ(I)>	16.7	33.2	4.1
Completeness [%]	100.0	98.5	100
Redundancy	9.3	8.5	9.3

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