3WZP

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M sodium citrate tribasic dehydrate, 0.1 M HEPES sodium, 35%(w/v) (+/-)-2-methyl-2, 4-pentandiol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.28	45.98

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	100	CCD	RAYONIX MX225HE		2012-10-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44XU	0.90000	SPring-8	BL44XU

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.2	50	96.6	0.068	18.3	3.5	148314	143314

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.2	1.24	96.6		0.309	2.75	3.5	148314

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	3WYQ	1.2	15	135778	7184	96.49	0.13487	0.1335	0.16056	RANDOM	11.669

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]
0.07		0.1	-0.15		0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.15
r_dihedral_angle_3_deg	11.262
r_dihedral_angle_4_deg	10.244
r_dihedral_angle_1_deg	7.12
r_scangle_it	6.592
r_scbond_it	5.039
r_mcangle_it	4.224
r_mcbond_it	2.97
r_rigid_bond_restr	2.749
r_angle_refined_deg	2.272

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.15
r_dihedral_angle_3_deg	11.262
r_dihedral_angle_4_deg	10.244
r_dihedral_angle_1_deg	7.12
r_scangle_it	6.592
r_scbond_it	5.039
r_mcangle_it	4.224
r_mcbond_it	2.97
r_rigid_bond_restr	2.749
r_angle_refined_deg	2.272
r_chiral_restr	0.323
r_bond_refined_d	0.026
r_gen_planes_refined	0.015
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_sphericity_free
r_sphericity_bonded