1QNH

Plasmodium falciparum Cyclophilin (double mutant) complexed with Cyclosporin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	277
Detector technology	IMAGE PLATE
Detector	FUJI BAS-2000 IMAGE PLATE
Spacegroup name	P 21 21 2
Unit cell lengths	92.110, 115.120, 39.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.000 - 2.100
R-factor	0.17
Rwork	0.170
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cwa
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.076	0.213
Number of reflections	24606
<I/σ(I)>	17.8	3.7
Completeness [%]	98.2	92.7
Redundancy	5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.7	4 *	pH 7.70

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein/drug complex	8 (mg/ml)
2	1	drop	HEPES	35 (mM)
3	1	drop	PEG1500	15 (%(w/v))
4	1	reservoir	PEG1500	30 (%(w/v))