4HPX

Crystal structure of Tryptophan Synthase at 1.65 A resolution in complex with alpha aminoacrylate E(A-A) and benzimidazole in the beta site and the F9 inhibitor in the alpha site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-12-31
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.960, 60.960, 67.410
Unit cell angles	90.00, 94.58, 90.00

Refinement procedure

Resolution	28.190 - 1.650
R-factor	0.1445
Rwork	0.142
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tjp
RMSD bond length	0.010
RMSD bond angle	1.427
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.686	29.376	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge		0.034	0.330
Total number of observations		10674	44289
Number of reflections	87817
<I/σ(I)>	10.8	18	2.3
Completeness [%]	98.3	99.5	96.2
Redundancy	3.6	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	50 mM Bicine-CsOH, 10% PEG 8000, 2 mM Spermine, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K