2GUK

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	275	5% iso-propanol, 0.1 M HEPES 7.5, 10 % PEG 4K, VAPOR DIFFUSION, SITTING DROP, temperature 275K

Crystal Properties
Matthews coefficient	Solvent content
2.06	40.27

Symmetry
Space Group	P 43 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 315	mirrors	2006-02-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97933	APS	19-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	1.91	34.76	98.6	0.115	10.5	20.7	20138	19279

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	1.91	1.98	96.7		0.82	2.2	11.4	1825

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.91	34.76	17168	17168	1953	98.64	0.23742	0.23742	0.23253	0.28056	RANDOM	31.333

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]
0.77			0.77		-1.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.093
r_dihedral_angle_4_deg	20.883
r_dihedral_angle_3_deg	19.238
r_dihedral_angle_1_deg	5.407
r_scangle_it	3.332
r_scbond_it	2.219
r_angle_refined_deg	1.487
r_mcangle_it	1.484
r_mcbond_it	0.957
r_nbd_refined	0.239

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.093
r_dihedral_angle_4_deg	20.883
r_dihedral_angle_3_deg	19.238
r_dihedral_angle_1_deg	5.407
r_scangle_it	3.332
r_scbond_it	2.219
r_angle_refined_deg	1.487
r_mcangle_it	1.484
r_mcbond_it	0.957
r_nbd_refined	0.239
r_symmetry_vdw_refined	0.208
r_symmetry_hbond_refined	0.207
r_xyhbond_nbd_refined	0.176
r_chiral_restr	0.127
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1826
Nucleic Acid Atoms
Solvent Atoms	132
Heterogen Atoms