4GIS

crystal structure of an enolase family member from vibrio harveyi (efi-target 501692) with homology to mannonate dehydratase, with mg, glycerol and dicarboxylates bound (mixed loops, space group I4122)

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	2012-07-27
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	I 41 2 2
Unit cell lengths	181.195, 181.195, 115.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.006 - 1.800
R-factor	0.1524
Rwork	0.151
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ggh
RMSD bond length	0.007
RMSD bond angle	1.118
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	128.124	29.006	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.133	0.035	0.683
Total number of observations		42057	179753
Number of reflections	88533
<I/σ(I)>	14.7	15.8	1.1
Completeness [%]	100.0	99.3	100
Redundancy	14.6	14	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop vapor diffuction	7	298	Protein (10 mM Hepes pH 7.5, 150 mM NaCl, 10% glycerol, 1 mM DTT, 5 mM MgCl); Reservoir (35% Tascimate pH 7.0); Cryoprotection (Reservoir, + 20% glycerol and 50 mM MgCl), sitting drop vapor diffuction, temperature 298K