3TD8

Structural Analysis of Pneumocystis carinii Dihydrofolate Reductase Complex with NADPH and 2,4-diamino-5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	113
Detector technology	CCD
Collection date	2011-04-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.975
Spacegroup name	P 1 21 1
Unit cell lengths	36.123, 42.630, 59.894
Unit cell angles	90.00, 95.20, 90.00

Refinement procedure

Resolution	35.970 - 1.800
R-factor	0.20001
Rwork	0.197
R-free	0.25916
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cd2
RMSD bond length	0.019
RMSD bond angle	2.334
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall
Low resolution limit [Å]	59.700
High resolution limit [Å]	1.800
Rmerge	0.070
Number of reflections	15433
<I/σ(I)>	10.7
Completeness [%]	95.9
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	273	33% PEG 2K, 46 mM MES, pH 6.0, 100 mM KCl, VAPOR DIFFUSION, HANGING DROP, temperature 273K