5ECD

Structure of the Shigella flexneri VapC mutant D98N crystal form 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	80
Detector technology	CCD
Collection date	2014-10-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9795
Spacegroup name	H 3
Unit cell lengths	121.450, 121.450, 51.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.410 - 1.750
R-factor	0.1635
Rwork	0.161
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.937
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.410
High resolution limit [Å]	1.750
Number of reflections	2917
<I/σ(I)>	15.69
Completeness [%]	99.9
Redundancy	3.84

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292.15	20% PEG 3350, 0.2M sodium malonate, NaOH-Hepes, pH7.0