Experiment: 4USC

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3HDL	PDB ENTRY 3HDL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.17 M AMMONIUM SULFATE, 0.085 M TRIS PH 8.0, 17% PEG MME 2K, 15% GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
2.11	42

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2011-05-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LNLS BEAMLINE W01B-MX2		LNLS	W01B-MX2

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	2.6	80.1	90.1	0.01	10.4	4.3		29525		3.7

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	2.6	2.69	91.8		0.56	3.7	4.3

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 3HDL	2.6	80.11	25246	1369	90.14	0.21964	0.21816	0.24585	RANDOM	54.787

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]
-4.23			10.61		-6.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.535
r_dihedral_angle_4_deg	19.198
r_dihedral_angle_3_deg	14.934
r_dihedral_angle_1_deg	5.849
r_mcangle_it	3.506
r_scbond_it	2.948
r_angle_other_deg	2.633
r_mcbond_other	2.211
r_mcbond_it	2.21
r_angle_refined_deg	1.731

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.535
r_dihedral_angle_4_deg	19.198
r_dihedral_angle_3_deg	14.934
r_dihedral_angle_1_deg	5.849
r_mcangle_it	3.506
r_scbond_it	2.948
r_angle_other_deg	2.633
r_mcbond_other	2.211
r_mcbond_it	2.21
r_angle_refined_deg	1.731
r_chiral_restr	0.083
r_gen_planes_other	0.023
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
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_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded