4H2H

Crystal structure of an enolase (mandalate racemase subgroup, target EFI-502101) from Pelagibaca bermudensis htcc2601, with bound mg and l-4-hydroxyproline betaine (betonicine)

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
Spacegroup name	P 1 21 1
Unit cell lengths	91.035, 152.824, 113.027
Unit cell angles	90.00, 105.20, 90.00

Refinement procedure

Resolution	25.680 - 1.700
R-factor	0.16
Rwork	0.159
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pmq
RMSD bond length	0.011
RMSD bond angle	1.109
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.072	1.790
High resolution limit [Å]	1.700	1.700
Rmerge		0.577
Number of reflections	325934
<I/σ(I)>	8.9	1.3
Completeness [%]	99.9	99.9
Redundancy	3.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	298	Protein (15 mM Hepes pH 8.0, 150 mM NaCl, 10% glycerol, 50 mM MgCl2, 5 mM EDTA, 2 mM NiCl2; Reservoir (0.1 M HEPES:NaOH pH 7.5 70% (v/v) MPD); Soak 2 minutes in (Reservoir + 50 mM MgCl2, 200 mM 4-OH Proline Betaine ) Cryoprotection (Soaking solution), sitting drop vapor diffuction, temperature 298K