4S1J

Crystal structure of cyclophilin mutant V33A from Leishmania donovani at 2.3 angstrom.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2011-11-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43
Unit cell lengths	48.534, 48.534, 141.696
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 2.300
R-factor	0.29
Rwork	0.191
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2haq
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.530	3.120	2.380
High resolution limit [Å]	2.300	2.900	2.300
Rmerge	0.049
Number of reflections	14068
<I/σ(I)>	13.8
Completeness [%]	97.3	100	81.7
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	10% PEG3350, 0.02 M Tris-HCl, 0.02% azide, 7 mg/mL protein, pH 8.00, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K