4IZG

Crystal structure of an enolase (mandelate racemase subgroup) from paracococus denitrificans pd1222 (target nysgrc-012907) with bound cis-4oh-d-proline betaine (product)

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	2012-07-09
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 4 21 2
Unit cell lengths	117.463, 117.463, 111.049
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.696 - 1.700
R-factor	0.1668
Rwork	0.165
R-free	0.19660
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.103
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHENIX
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	111.049	117.463	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.104	0.033	0.773
Total number of observations		39867	102128
Number of reflections	85566
<I/σ(I)>	15.9	19.6	1
Completeness [%]	99.9	99.9	99.8
Redundancy	11.8	13.4	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Protein (10 mM Hepes pH 7.8, 150 mM NaCl, 5% glycerol, 1 mM EDTA/DTT); Reservoir (30% Peg300, MES pH 7.0, 200 mM MgCl); Cryoprotection (Reservoir+250 mM trans-4OH-L-Proline Betaine, comes with approx equal molar of iodine during synthesis of trans-4OH-L-Proline Betaine), temperature 298K, VAPOR DIFFUSION, SITTING DROP