3ZWA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2X58	PDB ENTRY 2X58

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		100MM MES PH 6.0, 150MM AMMONIUM SULPHATE, 15% W/V PEG4000

Crystal Properties
Matthews coefficient	Solvent content
2.8	54.3

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	CCD	ADSC CCD		2010-11-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	2.5	64.6	96	0.07	11.9	3.3		64345			44

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	2.5	2.6	88.6		5.4	2.7

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 2X58	2.47	112.9	60772	3247	94.94	0.22109	0.21805	0.27922	RANDOM	37.219

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]
1.62			-2.35		0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.699
r_dihedral_angle_4_deg	21.229
r_dihedral_angle_3_deg	18.353
r_dihedral_angle_1_deg	6.32
r_scangle_it	4.042
r_scbond_it	2.359
r_angle_refined_deg	1.712
r_mcangle_it	1.51
r_mcbond_it	0.797
r_chiral_restr	0.121

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.699
r_dihedral_angle_4_deg	21.229
r_dihedral_angle_3_deg	18.353
r_dihedral_angle_1_deg	6.32
r_scangle_it	4.042
r_scbond_it	2.359
r_angle_refined_deg	1.712
r_mcangle_it	1.51
r_mcbond_it	0.797
r_chiral_restr	0.121
r_bond_refined_d	0.017
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded