Experiment: 5E4T

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2W9I

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	46% PEG200 (v/v) in 100 mM NaCl/1 mM MES, pH 6.5.

Crystal Properties
Matthews coefficient	Solvent content
3.98	69.11

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++		2012-02-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.43	96.23	99.9	0.05	0.05	34.8	5		35368

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.43	2.52	97.2		5.5	2

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	2W9I	2.43	96.23	35110	1909	99.06	0.17468	0.17303	0.2063	RANDOM	47.596

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]
0.17	0.09		0.17		-0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.981
r_dihedral_angle_4_deg	13.398
r_dihedral_angle_3_deg	12.25
r_dihedral_angle_1_deg	5.736
r_long_range_B_refined	3.859
r_long_range_B_other	3.859
r_scangle_other	1.853
r_mcangle_it	1.549
r_mcangle_other	1.549
r_scbond_it	1.136

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.981
r_dihedral_angle_4_deg	13.398
r_dihedral_angle_3_deg	12.25
r_dihedral_angle_1_deg	5.736
r_long_range_B_refined	3.859
r_long_range_B_other	3.859
r_scangle_other	1.853
r_mcangle_it	1.549
r_mcangle_other	1.549
r_scbond_it	1.136
r_scbond_other	1.136
r_angle_refined_deg	1.089
r_mcbond_it	0.907
r_mcbond_other	0.906
r_angle_other_deg	0.895
r_chiral_restr	0.116
r_bond_refined_d	0.005
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded