1KLK

CRYSTAL STRUCTURE OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE TERNARY COMPLEX WITH PT653 AND NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-10-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418,1.5621,1.7321
Spacegroup name	P 1 21 1
Unit cell lengths	36.836, 43.138, 59.319
Unit cell angles	90.00, 95.03, 90.00

Refinement procedure

Resolution	8.000 - 2.400 *
R-factor	0.289
Rwork	0.196
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.520
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.590
High resolution limit [Å]	2.300	2.500
Rmerge	0.073 *	0.068
Number of reflections	5861
<I/σ(I)>		23.4
Completeness [%]	61.1	89.2
Redundancy		4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	8.5 *	298	PEG 2000MME, KCl, MES, pH 6.0, VAPOR DIFFUSION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	3 (mg/ml)
2	1	1	PEG2000 MME	20 (%(w/v))
3	1	1		100 (mM)
4	1	1	MES	50 (mM)	pH8.5