CRYSTAL STRUCTURE OF THE OMTKY3 P1 VARIANT OMTKY3-THR18I IN COMPLEX WITH SGPB

entry_id	1ct2
deposition_date	1999-08-18
title	CRYSTAL STRUCTURE OF THE OMTKY3 P1 VARIANT OMTKY3-THR18I IN COMPLEX WITH SGPB
keywords	ENZYME-INHIBITOR COMPLEX, BETA-BRANCHED P1 RESIDUE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
method	X-RAY DIFFRACTION

rg_guinier	17.81 Å
rg_electron	16.96 Å
i0	12084900.00
molecular_weight	24222.0 kDa
excluded_volume	29522 ų
envelope_volume	33023 ų
shell_volume	16462 ų
envelope_diameter	61.6 Å
shell_rg	23.01 Å
envelope_rg	17.26 Å
shape_rg	16.94 Å
total_rg	17.90 Å
total_atoms	1696
n_residues	236
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	61.4 Å
rg_real	17.75 Å
rg_real_error	0.44 Å
i0_real	1.2080e+07
i0_real_error	1.6000e+05
rg_reciprocal	17.76 Å
i0_reciprocal	12080000.0000
total_estimate	0.8601
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	60.5 Å
skewness	0.301
kurtosis	-0.224
angular_range	— – 0.4450 Å−1
current_alpha	0.0000
highest_alpha	2846000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.729; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.994

Unit Cell

length_a	45.656 Å
length_b	54.530 Å
length_c	45.589 Å
angle_alpha	90.00 °
angle_beta	119.24 °
angle_gamma	90.00 °
z_pdb	2

Symmetry

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

Refinement

resolution	1.650 Å
resolution_low	20.000 Å
r_factor	—
r_work	—
r_free	—

Diffraction

temperature

298.0 K

Files (7)

• pr_distribution /app/data/pr_computation/ct/1ct2/pr_distribution.json
• pr_output /app/data/pr_computation/ct/1ct2/1ct2.pr.out
• pr_plot /app/data/visualization/pr_computation/ct/1ct2/1ct2_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/ct/1ct2/1ct2.dat
• saxs_fit /app/data/saxs_computation/ct/1ct2/1ct2.fit
• saxs_log /app/data/saxs_computation/ct/1ct2/1ct2.log
• saxs_plot /app/data/visualization/saxs_computation/ct/1ct2/1ct2_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/ct/1ct2/1ct2.fit
pddf	/app/data/pr_computation/ct/1ct2/1ct2.pr.out
profile	/app/data/saxs_computation/ct/1ct2/1ct2.dat