Experiment: 2O6X

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	296	0.2M NaSCN, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.12

Symmetry
Space Group	P 21 21 2

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 QUANTUM 210	Si 111 Monochromator	2004-01-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.11588	ALS	8.3.1

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	1.4	57.26	99.7	0.08	14.6	5.6		59595			12.35

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	1.48	98.7		0.549	1.8	2.3

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	POLYSERINE MODEL DERIVED FROM PDB ID 1CS8	1.4	52.93	55989	56141	2985	99.7	0.129	0.128	0.165	RANDOM	14.07

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]
-0.1			0.04		0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.105
r_dihedral_angle_4_deg	18.535
r_dihedral_angle_3_deg	13.278
r_sphericity_free	8.345
r_dihedral_angle_1_deg	7.273
r_scangle_it	5.88
r_scbond_it	4.39
r_sphericity_bonded	3.986
r_rigid_bond_restr	3.174
r_mcangle_it	2.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.105
r_dihedral_angle_4_deg	18.535
r_dihedral_angle_3_deg	13.278
r_sphericity_free	8.345
r_dihedral_angle_1_deg	7.273
r_scangle_it	5.88
r_scbond_it	4.39
r_sphericity_bonded	3.986
r_rigid_bond_restr	3.174
r_mcangle_it	2.9
r_mcbond_it	2.459
r_angle_refined_deg	1.792
r_angle_other_deg	1.31
r_mcbond_other	0.821
r_symmetry_hbond_refined	0.32
r_nbtor_refined	0.312
r_symmetry_vdw_other	0.309
r_symmetry_vdw_refined	0.272
r_symmetry_hbond_other	0.226
r_nbd_refined	0.224
r_nbd_other	0.201
r_xyhbond_nbd_other	0.185
r_xyhbond_nbd_refined	0.174
r_chiral_restr	0.118
r_nbtor_other	0.093
r_bond_refined_d	0.02
r_gen_planes_refined	0.016
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other