Experiment: 2WX2

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		25% PEG 4000, 0.1 M BIS-TRIS, PH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.3	47

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC CCD	MIRRORS	2009-10-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1		ALS	8.3.1

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	2.27	24.3	100	0.09	8.5	3.6		40051			31.8

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	2.27	2.39	55.7		0.42	2.4	2.4

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 2WUZ	2.27	69.5	38067	1944	89.1	0.19677	0.19277	0.27339	RANDOM	23.751

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		0.91	-0.05		0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.902
r_dihedral_angle_3_deg	18.953
r_dihedral_angle_4_deg	18.536
r_sphericity_free	6.576
r_dihedral_angle_1_deg	6.51
r_scangle_it	3.56
r_scbond_it	2.326
r_sphericity_bonded	2.308
r_angle_refined_deg	1.736
r_rigid_bond_restr	1.483

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.902
r_dihedral_angle_3_deg	18.953
r_dihedral_angle_4_deg	18.536
r_sphericity_free	6.576
r_dihedral_angle_1_deg	6.51
r_scangle_it	3.56
r_scbond_it	2.326
r_sphericity_bonded	2.308
r_angle_refined_deg	1.736
r_rigid_bond_restr	1.483
r_mcangle_it	1.463
r_mcbond_it	0.851
r_chiral_restr	0.117
r_bond_refined_d	0.016
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other