Experiment: 3E88

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8	298	14% PEG 2KMME, 100 mM Tris pH 8.0 and 10% ethanol diffused in. Seeded., vapor diffusion, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.43

Symmetry
Space Group	P 32

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	un-focused beam	2005-10-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.000	APS	17-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.5	41.21	100	0.179	4.1	5.7		23801		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.59	100		0.67		5.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	2.5	41.21	22560	1219	99.89	0.23203	0.22976	0.273	RANDOM	26.795

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]
0.04	0.02		0.04		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.952
r_dihedral_angle_3_deg	13.591
r_dihedral_angle_4_deg	13.151
r_dihedral_angle_1_deg	5.181
r_angle_refined_deg	1.17
r_angle_other_deg	0.764
r_scangle_it	0.601
r_mcangle_it	0.555
r_mcbond_it	0.521
r_scbond_it	0.391

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.952
r_dihedral_angle_3_deg	13.591
r_dihedral_angle_4_deg	13.151
r_dihedral_angle_1_deg	5.181
r_angle_refined_deg	1.17
r_angle_other_deg	0.764
r_scangle_it	0.601
r_mcangle_it	0.555
r_mcbond_it	0.521
r_scbond_it	0.391
r_symmetry_vdw_other	0.204
r_nbd_refined	0.18
r_nbtor_refined	0.176
r_nbd_other	0.172
r_symmetry_vdw_refined	0.12
r_xyhbond_nbd_refined	0.113
r_nbtor_other	0.079
r_mcbond_other	0.073
r_chiral_restr	0.052
r_symmetry_hbond_refined	0.043
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
r_bond_other_d	0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5426
Nucleic Acid Atoms
Solvent Atoms	62
Heterogen Atoms	68