5E5G

3-deoxy-D-arabino-heptulosonate 7-phosphate synthase with D-tryptophan bound in the tryptophan and phenylalanine binding sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953700
Spacegroup name	P 32 2 1
Unit cell lengths	205.002, 205.002, 66.542
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.250 - 1.950
R-factor	0.1685
Rwork	0.168
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nv8
RMSD bond length	0.003
RMSD bond angle	0.715
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.250	47.250	1.980
High resolution limit [Å]	1.950	10.680	1.950
Rmerge	0.150	0.028	1.489
Rpim	0.047	0.009	0.533
Total number of observations	1300419	7547	48204
Number of reflections	116470
<I/σ(I)>	14.1	53.3	1.5
Completeness [%]	100.0	98.8	99.7
Redundancy	11.2	9.8	8.5
CC(1/2)	0.998	1.000	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M TRIS-HCL, PH 7.5, 1.5M AMMONIUM SULFATE, 12% V/V GLYCEROL. CRYSTALS WERE SOAKED IN THE SAME SOLUTION WITH AN ADDITIONAL 10% V/V GLYCEROL AND 10 MM D-TRYPTOPHAN