3PZ2

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	284	14% (w/v) PEG3350, 0.2 M Ca(OAc)2, 0.1 M HEPES, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 284K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.15

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	MARMOSAIC 225 mm CCD		2008-10-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.0000	SLS	X10SA

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	2.35	30	99.4	0.063	17.5	4.9	28375	28201		5	42.4

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	2.35	2.45	99		0.377	7.1	5	3230

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	3DSS	2.35	30	26810	1403	99.5	0.19095	0.18761	0.25551	RANDOM	37.329

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]
-1.18			1.47		-0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.004
r_dihedral_angle_3_deg	19.375
r_dihedral_angle_4_deg	18.32
r_dihedral_angle_1_deg	7.416
r_scangle_it	5.164
r_angle_other_deg	4.262
r_mcbond_other	4.144
r_scbond_it	3.523
r_mcangle_it	2.638
r_angle_refined_deg	1.622

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.004
r_dihedral_angle_3_deg	19.375
r_dihedral_angle_4_deg	18.32
r_dihedral_angle_1_deg	7.416
r_scangle_it	5.164
r_angle_other_deg	4.262
r_mcbond_other	4.144
r_scbond_it	3.523
r_mcangle_it	2.638
r_angle_refined_deg	1.622
r_mcbond_it	1.567
r_symmetry_vdw_other	0.288
r_symmetry_hbond_refined	0.269
r_nbd_other	0.256
r_nbd_refined	0.243
r_xyhbond_nbd_refined	0.22
r_symmetry_vdw_refined	0.218
r_nbtor_refined	0.188
r_symmetry_metal_ion_refined	0.183
r_nbtor_other	0.114
r_chiral_restr	0.096
r_metal_ion_refined	0.047
r_bond_refined_d	0.018
r_gen_planes_other	0.008
r_gen_planes_refined	0.006
r_bond_other_d