4G1K

Crystal structure of triosephosphate isomerase from Burkholderia thailandensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	79.510, 94.750, 170.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.350
R-factor	0.1712
Rwork	0.170
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.476
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.121	0.024	0.506
Number of reflections	54461	691	3989
<I/σ(I)>	15.3	51.37	3.83
Completeness [%]	99.9	98.6	99.8
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	ButhA.00317.a.A1 PS01252 at 18 mg/mL against JCSG+ condition B7, 0.1 M Na acetate pH 4.6, 8% PEG 4000 with 20% ethylene glycol as cryo-protectant, crystal tracking ID 227610b7, unique puck ID kyb3-5, VAPOR DIFFUSION, SITTING DROP, temperature 289K