3RZI

The structure of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from mycobacterium tuberculosis cocrystallized and complexed with phenylalanine and tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	123
Detector technology	IMAGE PLATE
Collection date	2010-03-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	207.560, 207.560, 66.977
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.880 - 1.950
R-factor	0.1536
Rwork	0.153
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b7o 3kgf
RMSD bond length	0.016
RMSD bond angle	1.962
Data reduction software	d*TREK
Data scaling software	d*TREK (9.4SSI)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.880	31.880	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.084	0.038	0.442
Total number of observations		51436	34703
Number of reflections	119335
<I/σ(I)>	8.7	25.2	2.3
Completeness [%]	99.2	98.8	95.5
Redundancy	3.96	4.13	2.98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	20MM BTP, 150MM NACL, 0.5MM TCEP, 0.2MM PEP, 0.1MM MNCL2, 0.1M HEPES, 0.8M NAK PHOSPHATE, pH 8.0, 0.1MM Trp and Phe ligands, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K