Experiment: 1YZM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1AIK	Polyalanine-gp41 (PDB ID; 1AIK.pdb)

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	277	10% PEG 6000, 50mM Na acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 4K

Crystal Properties
Matthews coefficient	Solvent content
2.37	47.74

Symmetry
Space Group	P 21 21 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	2003-11-03	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	1.5	50	94.1	0.07	19.5	3		7561			25

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)
	1.5	1.54	80.7		0.221	5.8	3	531

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-gp41 (PDB ID; 1AIK.pdb)	1.5	6	7679	7104	335	93.67	0.208	0.19556	0.19511	0.20537	RANDOM	14.817

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]
-0.59			-0.44		1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	49.426
r_dihedral_angle_4_deg	19.785
r_dihedral_angle_3_deg	10.23
r_dihedral_angle_1_deg	4.025
r_angle_refined_deg	0.94
r_angle_other_deg	0.802
r_symmetry_vdw_other	0.324
r_symmetry_vdw_refined	0.261
r_nbd_refined	0.202
r_symmetry_hbond_refined	0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	49.426
r_dihedral_angle_4_deg	19.785
r_dihedral_angle_3_deg	10.23
r_dihedral_angle_1_deg	4.025
r_angle_refined_deg	0.94
r_angle_other_deg	0.802
r_symmetry_vdw_other	0.324
r_symmetry_vdw_refined	0.261
r_nbd_refined	0.202
r_symmetry_hbond_refined	0.18
r_nbtor_refined	0.164
r_nbd_other	0.153
r_xyhbond_nbd_refined	0.088
r_nbtor_other	0.075
r_chiral_restr	0.051
r_bond_refined_d	0.008
r_bond_other_d	0.002
r_gen_planes_refined	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded