Convergence of catalytic antibody and terpene cyclase mechanisms: polyene cyclization directed by carbocation-pi interactions

entry_id	1cf8
deposition_date	1999-03-24
title	Convergence of catalytic antibody and terpene cyclase mechanisms: polyene cyclization directed by carbocation-pi interactions
keywords	CATALYTIC ANTIBODY, TERPENOID SYNTHASE, CARBOCATION, CYCLIZATION CASCADE; CATALYTIC ANTIBODY
method	X-RAY DIFFRACTION

rg_guinier	25.60 Å
rg_electron	24.51 Å
i0	39490600.00
molecular_weight	47633.0 kDa
excluded_volume	59002 ų
envelope_volume	72250 ų
shell_volume	24722 ų
envelope_diameter	79.8 Å
shell_rg	31.57 Å
envelope_rg	24.16 Å
shape_rg	24.47 Å
total_rg	25.41 Å
total_atoms	3337
n_residues	433
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	78.2 Å
rg_real	25.58 Å
rg_real_error	0.53 Å
i0_real	3.9490e+07
i0_real_error	5.8730e+05
rg_reciprocal	25.59 Å
i0_reciprocal	39490000.0000
total_estimate	0.9096
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.7 Å
skewness	0.266
kurtosis	-0.560
angular_range	— – 0.3100 Å−1
current_alpha	0.0000
highest_alpha	6554000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.977; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.897

Unit Cell

length_a	101.300 Å
length_b	70.300 Å
length_c	69.600 Å
angle_alpha	90.00 °
angle_beta	114.20 °
angle_gamma	90.00 °
z_pdb	4

Symmetry

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

Refinement

resolution	2.700 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1650
r_free	0.2570

Diffraction

temperature

300.0 K

Files (7)

• pr_distribution /app/data/pr_computation/cf/1cf8/pr_distribution.json
• pr_output /app/data/pr_computation/cf/1cf8/1cf8.pr.out
• pr_plot /app/data/visualization/pr_computation/cf/1cf8/1cf8_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/cf/1cf8/1cf8.dat
• saxs_fit /app/data/saxs_computation/cf/1cf8/1cf8.fit
• saxs_log /app/data/saxs_computation/cf/1cf8/1cf8.log
• saxs_plot /app/data/visualization/saxs_computation/cf/1cf8/1cf8_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/cf/1cf8/1cf8.fit
pddf	/app/data/pr_computation/cf/1cf8/1cf8.pr.out
profile	/app/data/saxs_computation/cf/1cf8/1cf8.dat