3MES

Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-03-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	170.091, 67.957, 92.109
Unit cell angles	90.00, 116.54, 90.00

Refinement procedure

Resolution	19.720 - 2.350
R-factor	0.24733
Rwork	0.245
R-free	0.29108
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fi8
RMSD bond length	0.002
RMSD bond angle	0.659
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BALBES
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.450
High resolution limit [Å]	2.350	2.350
Number of reflections	39277
<I/σ(I)>	7.68	2.14
Completeness [%]	99.6	99.8
Redundancy	3.68	3.65

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18.5% P3350, 0.2 M KNa-Tartrate, 2 mM Decamethonium bromide, 2 mM TCEP, 2 mM ADP and 4 mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 293K