4J1O

Crystal structure of an enolase (mandelate racemase subgroup) from paracococus denitrificans pd1222 (target nysgrc-012907) with bound l-proline betaine (substrate)

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	2012-04-14
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 4 21 2
Unit cell lengths	117.297, 117.297, 110.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.093 - 1.600
R-factor	0.1586
Rwork	0.158
R-free	0.18090
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.121
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	110.528	117.297	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.107	0.041	0.600
Total number of observations		47195	156913
Number of reflections	101674
<I/σ(I)>	16.8	15.3	1.3
Completeness [%]	100.0	99.9	100
Redundancy	13	13.4	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	298	Protein (10 mM Hepes pH 7.8, 150 mM NaCl, 5% glycerol, 1 mM EDTA/DTT); Reservoir (20% Peg400, 200 mM MgCl2, 100 mM MES pH 6.7); Cryoprotection (Reservoir+200 mM L-Proline Betaine+ 20% glycerol, comes with approx equal molar of iodine during synthesis of L-Proline Betaine), sitting drop vapor diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP