;LIGAND INDUCED CONFORMATIONAL CHANGES IN THE CRYSTAL STRUCTURES OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COMPLEXES WITH FOLATE AND NADP+ ;

entry_id	1cd2
deposition_date	1999-03-05
title	;LIGAND INDUCED CONFORMATIONAL CHANGES IN THE CRYSTAL STRUCTURES OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COMPLEXES WITH FOLATE AND NADP+ ;
keywords	OXIDOREDUCTASE, ONE-CARBON METABOLISM; OXIDOREDUCTASE
method	X-RAY DIFFRACTION

rg_guinier	17.99 Å
rg_electron	16.67 Å
i0	11317200.00
molecular_weight	25073.0 kDa
excluded_volume	31395 ų
envelope_volume	35546 ų
shell_volume	17520 ų
envelope_diameter	56.0 Å
shell_rg	23.10 Å
envelope_rg	17.02 Å
shape_rg	16.65 Å
total_rg	17.73 Å
total_atoms	1766
n_residues	206
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	55.8 Å
rg_real	17.84 Å
rg_real_error	0.31 Å
i0_real	1.1320e+07
i0_real_error	1.3350e+05
rg_reciprocal	17.86 Å
i0_reciprocal	11320000.0000
total_estimate	0.8922
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.092
kurtosis	-0.423
angular_range	— – 0.4400 Å−1
current_alpha	0.0000
highest_alpha	2378000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.878; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.987

Unit Cell

length_a	37.465 Å
length_b	43.131 Å
length_c	61.306 Å
angle_alpha	90.00 °
angle_beta	94.76 °
angle_gamma	90.00 °
z_pdb	2

Symmetry

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

Refinement

resolution	2.200 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.1980
r_free	—

Diffraction

temperature

287.0 K

Files (7)

• pr_distribution /app/data/pr_computation/cd/1cd2/pr_distribution.json
• pr_output /app/data/pr_computation/cd/1cd2/1cd2.pr.out
• pr_plot /app/data/visualization/pr_computation/cd/1cd2/1cd2_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/cd/1cd2/1cd2.dat
• saxs_fit /app/data/saxs_computation/cd/1cd2/1cd2.fit
• saxs_log /app/data/saxs_computation/cd/1cd2/1cd2.log
• saxs_plot /app/data/visualization/saxs_computation/cd/1cd2/1cd2_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/cd/1cd2/1cd2.fit
pddf	/app/data/pr_computation/cd/1cd2/1cd2.pr.out
profile	/app/data/saxs_computation/cd/1cd2/1cd2.dat