Experiment: 1UNV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7		HANGING DROP, RESERVOIR: 10%W/V PEG 6K, 2 M NACL, PH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.5	50

Symmetry
Space Group	P 41 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	114				2003-07-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	2.07	34.92	97.7	0.055	9.1	3.7		5365		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	2.07	2.14	100		0.361	1.6	3.32

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.14	55.05	4579	224	98.6	0.241	0.302	RANDOM	50.48

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	10.393
r_dihedral_angle_1_deg	10.159
r_scbond_it	7.164
r_mcangle_it	5.309
r_angle_refined_deg	4.791
r_mcbond_it	3.108
r_angle_other_deg	2.342
r_symmetry_vdw_refined	0.506
r_chiral_restr	0.438
r_symmetry_vdw_other	0.318

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	10.393
r_dihedral_angle_1_deg	10.159
r_scbond_it	7.164
r_mcangle_it	5.309
r_angle_refined_deg	4.791
r_mcbond_it	3.108
r_angle_other_deg	2.342
r_symmetry_vdw_refined	0.506
r_chiral_restr	0.438
r_symmetry_vdw_other	0.318
r_nbd_refined	0.273
r_nbd_other	0.265
r_xyhbond_nbd_refined	0.192
r_nbtor_other	0.133
r_bond_refined_d	0.075
r_gen_planes_other	0.051
r_symmetry_hbond_refined	0.045
r_gen_planes_refined	0.037
r_bond_other_d	0.004
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded