Experiment: 1Z0I

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		Polyalanine Rab21

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	277	20% PEG 6000, 10% Glycerol, 200mM Na acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.61

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 300 mm plate	Osmic mirror	2004-03-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

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	2.3	50	89.4	0.159	17.4	2		8301			41.3

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)
	2.3	2.37	75.9		0.448	4.3	2	543

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	Polyalanine Rab21	2.33	12	7930	7858	394	97.65	0.245	0.23162	0.22923	0.27844	RANDOM	29.533

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]
-0.29			-1.02		1.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.995
r_dihedral_angle_4_deg	20.49
r_dihedral_angle_3_deg	15.859
r_dihedral_angle_1_deg	5.445
r_scangle_it	1.994
r_angle_refined_deg	1.406
r_scbond_it	1.263
r_mcangle_it	0.91
r_mcbond_it	0.523
r_nbtor_refined	0.286

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.995
r_dihedral_angle_4_deg	20.49
r_dihedral_angle_3_deg	15.859
r_dihedral_angle_1_deg	5.445
r_scangle_it	1.994
r_angle_refined_deg	1.406
r_scbond_it	1.263
r_mcangle_it	0.91
r_mcbond_it	0.523
r_nbtor_refined	0.286
r_symmetry_hbond_refined	0.277
r_xyhbond_nbd_refined	0.226
r_symmetry_vdw_refined	0.222
r_nbd_refined	0.209
r_chiral_restr	0.082
r_metal_ion_refined	0.065
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded