Experiment: 2XPU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2TCT	PDB ENTRY 2TCT

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				50 MM MES PH 6.5, 1.1 M (NH4)2SO4, 100 MM NACL, 1 MM EDTA

Crystal Properties
Matthews coefficient	Solvent content
2.1	41

Symmetry
Space Group	I 41 2 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	MARMOSAIC 225 mm CCD	MIRRORS	2007-05-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X12		EMBL/DESY, HAMBURG	X12

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	1.55	33.12	100	0.09	12.6	9.2		28088		-3	25

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	1.55	1.63	100		0.39	2.1	4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 2TCT	1.55	33.12	28088	1494	99.83	0.23458	0.23267	0.27185	RANDOM	24.706

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]
1.21			1.21		-2.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.791
r_dihedral_angle_4_deg	17.316
r_dihedral_angle_3_deg	15.092
r_dihedral_angle_1_deg	5.26
r_scangle_it	3.835
r_scbond_it	2.479
r_mcangle_it	1.781
r_angle_refined_deg	1.609
r_mcbond_it	1.031
r_angle_other_deg	0.939

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.791
r_dihedral_angle_4_deg	17.316
r_dihedral_angle_3_deg	15.092
r_dihedral_angle_1_deg	5.26
r_scangle_it	3.835
r_scbond_it	2.479
r_mcangle_it	1.781
r_angle_refined_deg	1.609
r_mcbond_it	1.031
r_angle_other_deg	0.939
r_mcbond_other	0.275
r_chiral_restr	0.096
r_bond_refined_d	0.017
r_gen_planes_refined	0.01
r_gen_planes_other	0.003
r_bond_other_d	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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