Experiment: 2PGZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1M Tris-HCL 10% (w/v) PEG 400, 15% (w/v) PEG 1000, 2ul drop, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.88

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	296	CCD	ADSC QUANTUM 210			M	SINGLE WAVELENGTH
2	1	x-ray	296	CCD	ADSC QUANTUM 210			M	SINGLE WAVELENGTH
1,2	1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.76	50	99.3	0.057	0.05	17.7	6.5	130088	130088	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	1.76	1.82	93.6		0.523	0.428	3.1	5.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	2BYN, Apo Aplysia AChBP	1.76	50	129999	128685	1314	99.5	0.18026	0.17996	0.21018	RANDOM	29.491

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]
1.17			-1.04		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.579
r_dihedral_angle_4_deg	19.923
r_dihedral_angle_3_deg	12.384
r_dihedral_angle_1_deg	6.208
r_scangle_it	2.776
r_scbond_it	1.849
r_angle_refined_deg	1.254
r_mcangle_it	1.227
r_mcbond_it	0.79
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.579
r_dihedral_angle_4_deg	19.923
r_dihedral_angle_3_deg	12.384
r_dihedral_angle_1_deg	6.208
r_scangle_it	2.776
r_scbond_it	1.849
r_angle_refined_deg	1.254
r_mcangle_it	1.227
r_mcbond_it	0.79
r_nbtor_refined	0.308
r_symmetry_hbond_refined	0.23
r_nbd_refined	0.196
r_symmetry_vdw_refined	0.187
r_xyhbond_nbd_refined	0.158
r_chiral_restr	0.088
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
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_refined
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8421
Nucleic Acid Atoms
Solvent Atoms	1141
Heterogen Atoms	155