4MGG

Crystal structure of an enolase (mandelate racemase subgroup) from labrenzia aggregata iam 12614 (target nysgrc-012903) with bound mg, space group p212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-28
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	110.313, 154.897, 181.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.809 - 2.200
R-factor	0.1536
Rwork	0.150
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pmq
RMSD bond length	0.014
RMSD bond angle	1.384
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	181.983	40.809	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.184	0.042	0.804
Total number of observations		37288	163100
Number of reflections	158072
<I/σ(I)>	9.3	15	0.9
Completeness [%]	99.9	99.1	99.8
Redundancy	7.3	7	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Protein (17 mb\g/ml, 5mM Mg2+, 20mM Tris buffer (pH=7.9), 5% glycerol); Reservoir (40 % w/v pentaerythritol propoxylate (17/8 PO/OH) 0.2 M magnesium chloride 5.5 0.1 M MES-NaOH (MIDAS F8)); Cryoprotection (Reservoir), pH 6.5, sitting drop, vapor diffuction, temperature 298K, VAPOR DIFFUSION, SITTING DROP