1M7A

CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 7-[2-methoxy-1-(methoxymethyl)ethyl]-7H-pyrrolo[3,2-f] quinazoline-1,3-diamine (GW557)

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH), 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE (GW557), PEG-3350, Potassium 4-morphilineethanesulfonic acid (MES), dithiothreitol (DTT), pH 6.50, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.27	43

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 76.91	α = 90
b = 67.28	β = 93.07
c = 38.49	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	AREA DETECTOR	XENTRONICS	Huber Graphite MONOCHROMATOR	1989-05-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ELLIOTT GX-21	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.76	50	94.9	0.0552	0.0552	18.55	3.18		36247		-3	31.86

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.76	1.83	72.76		0.193	0.193	2.77	1.693	4590

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	DIRECT REPLACEMENT	NONE	CANDIDA ALBICANS DHFR (PDB ENTRY 1AI9)	1.76	10	-3	2	36248	33335		94.9	0.1506	0.1506

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.6
p_staggered_tor	14.8
p_scangle_it	7.865
p_scbond_it	6.581
p_mcangle_it	5.353
p_mcbond_it	4.686
p_planar_tor	3.9
p_chiral_restr	0.241
p_singtor_nbd	0.164
p_multtor_nbd	0.147

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.6
p_staggered_tor	14.8
p_scangle_it	7.865
p_scbond_it	6.581
p_mcangle_it	5.353
p_mcbond_it	4.686
p_planar_tor	3.9
p_chiral_restr	0.241
p_singtor_nbd	0.164
p_multtor_nbd	0.147
p_xyhbond_nbd	0.137
p_planar_d	0.04
p_angle_d	0.032
p_bond_d	0.021
p_plane_restr	0.021
p_hb_or_metal_coord
p_xhyhbond_nbd
p_special_tor

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3183
Nucleic Acid Atoms
Solvent Atoms	353
Heterogen Atoms	140

Software

Software
Software Name	Purpose
X-GEN	data reduction
FRODO	model building
PROFFT	refinement
X-GEN	data scaling

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.