Experiment: 3DU7

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1SA0	PDB ENTRY 1SA0

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	291	PEG, PIPES BUFFER. The crystal of tubulin-colchicine:RB3-SLD complex was soaked with a 0.7mM Phomopsin A solution for 24 hours., pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3.82	68

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 327.126	�� = 90
b = 327.126	�� = 90
c = 53.672	�� = 120

Symmetry
Space Group	P 65

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC		2003-07-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.976	ESRF	ID14-4

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	4.1	40	96	0.078	12.2	2.6	26640	25575

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	4.1	4.2	90.8		0.428	1.9

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1SA0	4.1	20	26330	25389	1277	96.43	0.21781	0.21781	0.21521	0.26471	RANDOM	95.778

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
3.55	1.77		3.55		-5.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	9.774
r_angle_refined_deg	2.041
r_metal_ion_refined	0.574
r_symmetry_hbond_refined	0.449
r_symmetry_vdw_refined	0.385
r_nbd_refined	0.305
r_xyhbond_nbd_refined	0.241
r_chiral_restr	0.131
r_bond_refined_d	0.017
r_gen_planes_refined	0.005

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	9.774
r_angle_refined_deg	2.041
r_metal_ion_refined	0.574
r_symmetry_hbond_refined	0.449
r_symmetry_vdw_refined	0.385
r_nbd_refined	0.305
r_xyhbond_nbd_refined	0.241
r_chiral_restr	0.131
r_bond_refined_d	0.017
r_gen_planes_refined	0.005
r_mcbond_it
r_mcangle_it
r_scbond_it
r_scangle_it

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13966
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	292

Software

Software
Software Name	Purpose
AMoRE	phasing
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.