5JY4

A high magnesium structure of the isochorismate synthase, EntC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	80.907, 80.907, 265.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.898 - 2.110
R-factor	0.2026
Rwork	0.201
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hwo
RMSD bond length	0.014
RMSD bond angle	1.273
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX ((1.10_2155))
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.900	2.170
High resolution limit [Å]	2.110	2.110
Rmerge		1.031
Number of reflections	51991
<I/σ(I)>	14.5	2
Completeness [%]	99.7	97.8
Redundancy	7.4	7.5
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.2	298.15	0.1 M MES pH 6.2, 50% PEG 200, 0.05 M ammonium chloride