4DX3

Crystal structure of an enolase (mandelate racemase subgroup, target EFI-502086) from Agrobacterium tumefaciens, with a succinimide residue

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	2012-02-01
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	I 4 2 2
Unit cell lengths	114.540, 114.540, 129.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.556 - 1.650
R-factor	0.1536
Rwork	0.153
R-free	0.17230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pod
RMSD bond length	0.007
RMSD bond angle	1.103
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.668	28.556	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.116	0.045	0.883
Total number of observations		19080	91995
Number of reflections	51603
<I/σ(I)>	15.1	14.3	0.8
Completeness [%]	99.9	96.8	100
Redundancy	12.6	11.1	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop vapor diffuction	4	298	Protein (10 mM Tris, pH 8.0, 200 mM NaCl, 5 mM Mg; Reservoir (0.1 M NaCitrate pH 4.0, 0.8 M AmSO4); Cryoprotection (Reservoir, + 20% glycerol and 50 mM MgCl), sitting drop vapor diffuction, temperature 298K