Experiment: 2WWF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1E2Q	PDB ENTRY 1E2Q

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		75 MM HEPES PH 7.5, 1.35 M TRI- SODIUM CITRATE, 0.125 M NACL

Crystal Properties
Matthews coefficient	Solvent content
2.98	58.6

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	CCD	ADSC CCD		2007-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.9	40	94.3	0.08	17.4	5.1		67190

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	1.9	1.93	47.4		0.3	2.2	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	PDB ENTRY 1E2Q	1.89	95.35	60137	3198	94.3	0.163	0.16	0.203	RANDOM	19.96

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]
0.5	0.25		0.5		-0.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.298
r_dihedral_angle_4_deg	28.989
r_dihedral_angle_3_deg	14.98
r_dihedral_angle_1_deg	5.734
r_scangle_it	5.337
r_scbond_it	3.45
r_mcangle_it	2.058
r_angle_refined_deg	2.007
r_mcbond_it	1.144
r_chiral_restr	0.224

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.298
r_dihedral_angle_4_deg	28.989
r_dihedral_angle_3_deg	14.98
r_dihedral_angle_1_deg	5.734
r_scangle_it	5.337
r_scbond_it	3.45
r_mcangle_it	2.058
r_angle_refined_deg	2.007
r_mcbond_it	1.144
r_chiral_restr	0.224
r_bond_refined_d	0.025
r_gen_planes_refined	0.011
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