5IDZ

Structure of Human Enolase 2 in complex with (S)-(1-hydroxy-2-oxopiperidin-3-yl)phosphonate

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	2014-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	P 21 21 21
Unit cell lengths	68.100, 108.740, 116.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.370 - 2.630
R-factor	0.165
Rwork	0.162
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zcw
RMSD bond length	0.004
RMSD bond angle	0.692
Data reduction software	iMOSFLM (7.1.1)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9-1662)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.480	79.480	2.750
High resolution limit [Å]	2.630	9.110	2.630
Rmerge	0.089	0.036	0.339
Rmeas	0.097
Rpim	0.036
Total number of observations	182044
Number of reflections	26400
<I/σ(I)>	15.6
Completeness [%]	99.9	99.5	99.3
Redundancy	6.9	6.4	6.6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	200 mM ammonium acetate, 100 mM Bis-Tris, 18-22% w/v PEG3350, 6.5, overnight crystal soak in reservoir solution supplemented with 4 mM compound