Experiment: 1Z2P

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	276	25% PEG 3350, 01. bis-tris, 10 mM DTT, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 276K

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.5

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		CCD	ADSC QUANTUM 315			M	MAD
2	1	x-ray		CCD	ADSC QUANTUM 315			M	MAD
3	1		CCD	MARMOSAIC 300 mm CCD
1,2	1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.22	50					86414

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	1.22	1.26	95.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.22	47.35	81139	4267	94.42	0.19891	0.19775	0.221	RANDOM	15.999

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]
0.29		0.15			-0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.343
r_dihedral_angle_3_deg	11.063
r_dihedral_angle_4_deg	8.122
r_dihedral_angle_1_deg	5.749
r_scangle_it	2.687
r_scbond_it	1.792
r_angle_refined_deg	1.248
r_mcangle_it	1.178
r_mcbond_it	0.73
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.343
r_dihedral_angle_3_deg	11.063
r_dihedral_angle_4_deg	8.122
r_dihedral_angle_1_deg	5.749
r_scangle_it	2.687
r_scbond_it	1.792
r_angle_refined_deg	1.248
r_mcangle_it	1.178
r_mcbond_it	0.73
r_nbtor_refined	0.302
r_nbd_refined	0.192
r_symmetry_vdw_refined	0.151
r_xyhbond_nbd_refined	0.107
r_symmetry_hbond_refined	0.105
r_chiral_restr	0.078
r_metal_ion_refined	0.033
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded