4GNJ

Crystal Structure Analysis of Leishmania siamensis Triosephosphate Isomerase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-09
Detector	RAYONIX SX-165mm
Wavelength(s)	1.5418
Spacegroup name	P 1 2 1
Unit cell lengths	39.580, 78.790, 83.160
Unit cell angles	90.00, 101.15, 90.00

Refinement procedure

Resolution	21.610 - 1.930
R-factor	0.15373
Rwork	0.151
R-free	0.19932
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1amk
RMSD bond length	0.013
RMSD bond angle	1.358
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.600	81.600	2.030
High resolution limit [Å]	1.930	6.100	1.930
Rmerge	0.054	0.028	0.202
Number of reflections	35257
<I/σ(I)>	14.2	17.2	3.8
Completeness [%]	93.7	95.9	90.2
Redundancy	3.3	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	291	0.20M calcium acetate, 0.10M sodium cacodylate trihydrate, 18% PEG 8000, pH 6.5, MICROBATCH, temperature 291K