VANCOMYCIN

entry_id	1aa5
deposition_date	1997-01-23
title	VANCOMYCIN
keywords	GLYCOPEPTIDE, ANTIBIOTIC; ANTIBIOTIC
method	X-RAY DIFFRACTION

rg_guinier	9.40 Å
rg_electron	8.05 Å
i0	284372.00
molecular_weight	3127.0 kDa
excluded_volume	3818 ų
envelope_volume	3988 ų
shell_volume	4634 ų
envelope_diameter	28.9 Å
shell_rg	12.63 Å
envelope_rg	8.50 Å
shape_rg	7.98 Å
total_rg	9.81 Å
total_atoms	368
n_residues	2
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	31.5 Å
rg_real	9.36 Å
rg_real_error	0.24 Å
i0_real	2.8440e+05
i0_real_error	2.6740e+03
rg_reciprocal	9.36 Å
i0_reciprocal	284400.0000
total_estimate	0.6990
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	11.6 Å
skewness	0.227
kurtosis	-0.188
angular_range	— – 0.5000 Å−1
current_alpha	0.0000
highest_alpha	77590.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.796; Stabil: 1.000; Sysdev: 0.256; Positv: 1.000; Valcen: 0.999; Smooth: 0.927

Unit Cell

length_a	28.450 Å
length_b	28.450 Å
length_c	65.840 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

Symmetry

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

Refinement

resolution	0.890 Å
resolution_low	4.000 Å
r_factor	0.1240
r_work	—
r_free	—

Diffraction

temperature

98.0 K

Files (7)

• pr_distribution /app/data/pr_computation/aa/1aa5/pr_distribution.json
• pr_output /app/data/pr_computation/aa/1aa5/1aa5.pr.out
• pr_plot /app/data/visualization/pr_computation/aa/1aa5/1aa5_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/aa/1aa5/1aa5.dat
• saxs_fit /app/data/saxs_computation/aa/1aa5/1aa5.fit
• saxs_log /app/data/saxs_computation/aa/1aa5/1aa5.log
• saxs_plot /app/data/visualization/saxs_computation/aa/1aa5/1aa5_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/aa/1aa5/1aa5.fit
pddf	/app/data/pr_computation/aa/1aa5/1aa5.pr.out
profile	/app/data/saxs_computation/aa/1aa5/1aa5.dat