5AG3

Chorismatase mechanisms reveal fundamentally different types of reaction in a single conserved protein fold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-12
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 32
Unit cell lengths	116.175, 116.175, 70.429
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.812 - 1.898
R-factor	0.1562
Rwork	0.149
R-free	0.18450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bps
RMSD bond length	0.009
RMSD bond angle	1.328
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.080
Number of reflections	83807
<I/σ(I)>	12.5	0.88
Completeness [%]	99.8	98.1
Redundancy	5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		HYG5 WAS CONCENTRATED TO 2.5 TO 3 MG/ML AND AFTERWARDS SUPPLEMENTED WITH 15 MM 3-2-CARBOXYETHYL-BENZOATE EQUILIBRATION AGAINST A RESERVOIR SOLUTION OF 0.1 M MES PH 6.5, 0.2 M AMMONIUM SULFATE AND 20 TO 25 PERCENT PEG 5000 MME