5TIJ

Structure of Human Enolase 2 with ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonate (purified enantiomer)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	P 21 21 21
Unit cell lengths	68.250, 108.380, 117.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.014 - 2.634
R-factor	0.2094
Rwork	0.206
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zcw
RMSD bond length	0.005
RMSD bond angle	0.451
Data reduction software	iMOSFLM (7.1.0)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (10.1-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.014	59.010	2.760
High resolution limit [Å]	2.630	8.740	2.630
Rmerge	0.110	0.084	0.290
Number of reflections	26354
<I/σ(I)>	11.7
Completeness [%]	99.6	99.7	98.2
Redundancy	6.5	6.2	6.1
CC(1/2)	0.992	0.993	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM Bis-Tris, pH 6.5, 200 mM ammonium acetate, 20% w/v PEG3350, soak in solution containing 100 mM Bis-Tris, pH 6.5, 200 mM ammonium acetate, 35% w/v PEG3350, 2 mM compound