4NML

2.60 Angstrom resolution crystal structure of putative ribose 5-phosphate isomerase from Toxoplasma gondii ME49 in complex with DL-Malic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41 2 2
Unit cell lengths	95.590, 95.590, 112.694
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.530 - 2.600
R-factor	0.16643
Rwork	0.164
R-free	0.20477
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.711
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.094	0.616
Number of reflections	16774
<I/σ(I)>	44.9	5.4
Completeness [%]	100.0	100
Redundancy	14.2	14.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	protein at 7.1 mg/mL in 10 mM Tris-HCl pH 8.3 500 mM NaCl 5 mM BME, crystallization The JCSG+ suite (F8 or #68): 2.1 M DL-Malic acid pH 7.0, cryo 1:1 (v/v) 50% sucrose and F8, VAPOR DIFFUSION, SITTING DROP, temperature 295K