5VHT

E. coli chorismate mutase with orthogonal interface containing p-benzoyl phenylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	44.861, 61.270, 62.848
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.730 - 2.000
R-factor	0.21475
Rwork	0.213
R-free	0.24017
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ecm
RMSD bond length	0.013
RMSD bond angle	1.445
Data scaling software	XDS (v. Nov 1 2016)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.750	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.183
Rpim	0.065	0.431
Number of reflections	12193	1735
<I/σ(I)>	8.3	2.1
Completeness [%]	99.7	99.5
Redundancy	8.3	9.2
CC(1/2)	0.997	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	295	100mM Bicine pH9.0, 100mM Na-Acetate and 32% PEG 8K