SPERM WHALE MYOGLOBIN N-BUTYL ISOCYANIDE AT PH 9.0

entry_id	105m
deposition_date	1997-12-18
title	SPERM WHALE MYOGLOBIN N-BUTYL ISOCYANIDE AT PH 9.0
keywords	LIGAND BINDING, OXYGEN STORAGE, OXYGEN BINDING, HEME, OXYGEN TRANSPORT; OXYGEN TRANSPORT
method	X-RAY DIFFRACTION

rg_guinier	16.69 Å
rg_electron	15.27 Å
i0	5716970.00
molecular_weight	17998.0 kDa
excluded_volume	22825 ų
envelope_volume	25196 ų
shell_volume	14073 ų
envelope_diameter	50.0 Å
shell_rg	21.05 Å
envelope_rg	15.38 Å
shape_rg	15.24 Å
total_rg	16.43 Å
total_atoms	1271
n_residues	153
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	50.2 Å
rg_real	16.69 Å
rg_real_error	0.08 Å
i0_real	5.5680e+06
i0_real_error	4.5200e+04
rg_reciprocal	16.59 Å
i0_reciprocal	5717000.0000
total_estimate	0.7167
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	20.9 Å
skewness	0.120
kurtosis	-0.417
angular_range	— – 0.4750 Å−1
current_alpha	10.4000
highest_alpha	751100.0000
n_real_points	78
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.955; Stabil: 0.928; Sysdev: 0.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.710

Unit Cell

length_a	64.720 Å
length_b	30.061 Å
length_c	35.191 Å
angle_alpha	90.00 °
angle_beta	105.76 °
angle_gamma	90.00 °
z_pdb	2

Symmetry

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

Refinement

resolution	2.020 Å
resolution_low	5.000 Å
r_factor	0.1740
r_work	0.1740
r_free	0.2680

Diffraction

temperature

292.0 K

Files (12)

• pr_distribution /app/data/pr_computation/05/105m/pr_distribution.json
• pr_output /app/data/pr_computation/05/105m/105m.pr.out
• pr_plot /app/data/visualization/pr_computation/05/105m/105m_pr_distribution.png
• pr_plot /data/saxsdb/visualization/pr_computation/05/105m/105m_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/05/105m/105m.dat
• saxs_curve_dat /data/saxsdb/saxs_computation/05/105m/105m.dat
• saxs_fit /app/data/saxs_computation/05/105m/105m.fit
• saxs_fit /data/saxsdb/saxs_computation/05/105m/105m.fit
• saxs_log /app/data/saxs_computation/05/105m/105m.log
• saxs_log /data/saxsdb/saxs_computation/05/105m/105m.log
• saxs_plot /app/data/visualization/saxs_computation/05/105m/105m_saxs_profile.png
• saxs_plot /data/saxsdb/visualization/saxs_computation/05/105m/105m_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/05/105m/105m.fit
pddf	/app/data/pr_computation/05/105m/105m.pr.out
profile	/app/data/saxs_computation/05/105m/105m.dat