4LV4

A noncompetitive inhibitor for M. tuberculosis's class IIa fructose 1,6-bisphosphate aldolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-26
Detector	NOIR-1
Wavelength(s)	1.00
Spacegroup name	I 2 2 2
Unit cell lengths	60.559, 118.933, 165.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.180 - 2.080
R-factor	0.163
Rwork	0.161
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4def
RMSD bond length	0.009
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.080	5.700	2.080
Rmerge	0.099	0.034	0.285
Number of reflections	36003
<I/σ(I)>	10.4
Completeness [%]	99.6	98.6	96.3
Redundancy	4	3.9	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.5	293	26% PEG 300, 0.1 M sodium acetate, 2.5 mM 8-HYDROXYQUINOLINE-2-CARBOXYLIC ACID, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K