4JM3

Enduracididine Biosynthesis Enzyme MppR with HEPES Buffer Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97950
Spacegroup name	P 31 2 1
Unit cell lengths	109.790, 109.790, 87.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.259 - 1.850
R-factor	0.1463
Rwork	0.145
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SeMet SAD model refined to 2.2 Angstrom-resolution
RMSD bond length	0.010
RMSD bond angle	1.301
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]	34.260	34.260	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.109	0.086	0.320
Number of reflections	52362
<I/σ(I)>	9.4	13.9	4.2
Completeness [%]	100.0	99.4	100
Redundancy	6.2	5.7	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	25-30% PEG 3350, 0.2M (NH4)2SO4, 1-10mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K