5JXZ

A low magnesium structure of the isochorismate synthase, EntC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-31
Detector	ADSC QUANTUM 315
Wavelength(s)	1.100
Spacegroup name	P 41 21 2
Unit cell lengths	80.205, 80.205, 272.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.487 - 1.880
R-factor	0.1882
Rwork	0.187
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hwo
RMSD bond length	0.013
RMSD bond angle	1.118
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]	39.490	1.930
High resolution limit [Å]	1.880	1.880
Rmerge		0.751
Number of reflections	73403
<I/σ(I)>	14	2
Completeness [%]	99.8	96.4
Redundancy	7.2	6.6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	298.15	0.1 M MES pH 6.0, 63% PEG 200, 0.05 M ammonium chloride