CATALYSIS OF A DISFAVORED REACTION: AN ANTIBODY EXO DIELS-ALDERASE-TSA-INHIBITOR COMPLEX AT 1.95 A RESOLUTION

entry_id	1a3l
deposition_date	1998-01-22
title	CATALYSIS OF A DISFAVORED REACTION: AN ANTIBODY EXO DIELS-ALDERASE-TSA-INHIBITOR COMPLEX AT 1.95 A RESOLUTION
keywords	DIELS-ALDER, DISFAVORED REACTION, CATALYTIC ANTIBODY, IMMUNOGLOBULIN; IMMUNOGLOBULIN
method	X-RAY DIFFRACTION

rg_guinier	25.43 Å
rg_electron	24.47 Å
i0	38179600.00
molecular_weight	47251.0 kDa
excluded_volume	58839 ų
envelope_volume	72045 ų
shell_volume	24855 ų
envelope_diameter	83.5 Å
shell_rg	31.39 Å
envelope_rg	24.10 Å
shape_rg	24.45 Å
total_rg	25.33 Å
total_atoms	3326
n_residues	435
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	81.7 Å
rg_real	25.40 Å
rg_real_error	0.42 Å
i0_real	3.8180e+07
i0_real_error	5.0050e+05
rg_reciprocal	25.41 Å
i0_reciprocal	38180000.0000
total_estimate	0.9056
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	29.0 Å
skewness	0.270
kurtosis	-0.515
angular_range	— – 0.3100 Å−1
current_alpha	0.0000
highest_alpha	9595000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.934; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.977

Unit Cell

length_a	182.900 Å
length_b	40.500 Å
length_c	67.700 Å
angle_alpha	90.00 °
angle_beta	109.00 °
angle_gamma	90.00 °
z_pdb	4

Symmetry

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

Refinement

resolution	1.950 Å
resolution_low	10.000 Å
r_factor	0.1840
r_work	—
r_free	0.2650

Diffraction

temperature

97.0 K

Files (7)

• pr_distribution /app/data/pr_computation/a3/1a3l/pr_distribution.json
• pr_output /app/data/pr_computation/a3/1a3l/1a3l.pr.out
• pr_plot /app/data/visualization/pr_computation/a3/1a3l/1a3l_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/a3/1a3l/1a3l.dat
• saxs_fit /app/data/saxs_computation/a3/1a3l/1a3l.fit
• saxs_log /app/data/saxs_computation/a3/1a3l/1a3l.log
• saxs_plot /app/data/visualization/saxs_computation/a3/1a3l/1a3l_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/a3/1a3l/1a3l.fit
pddf	/app/data/pr_computation/a3/1a3l/1a3l.pr.out
profile	/app/data/saxs_computation/a3/1a3l/1a3l.dat