Experiment: 3B3T

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1AMP	PDB entry 1AMP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	298	HEPES, KSCN, NaCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.73

Symmetry
Space Group	P 61 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C	0.90010	APS	14-BM-C

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	1.17	42				102258	102258

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 1AMP	1.17	42	102258	5101	95.35	0.143	0.142	0.161	RANDOM	11.391

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]
0.01	0.01		0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.091
r_dihedral_angle_4_deg	22.371
r_dihedral_angle_3_deg	11.263
r_sphericity_free	9.694
r_dihedral_angle_1_deg	6.114
r_sphericity_bonded	5.079
r_scangle_it	4.328
r_scbond_it	3.047
r_mcangle_it	2.209
r_symmetry_metal_ion_refined	1.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.091
r_dihedral_angle_4_deg	22.371
r_dihedral_angle_3_deg	11.263
r_sphericity_free	9.694
r_dihedral_angle_1_deg	6.114
r_sphericity_bonded	5.079
r_scangle_it	4.328
r_scbond_it	3.047
r_mcangle_it	2.209
r_symmetry_metal_ion_refined	1.62
r_angle_refined_deg	1.617
r_mcbond_it	1.532
r_rigid_bond_restr	1.525
r_angle_other_deg	0.968
r_mcbond_other	0.851
r_symmetry_vdw_refined	0.423
r_symmetry_vdw_other	0.371
r_nbd_refined	0.242
r_nbd_other	0.201
r_xyhbond_nbd_refined	0.191
r_nbtor_refined	0.181
r_symmetry_hbond_refined	0.179
r_chiral_restr	0.097
r_nbtor_other	0.09
r_metal_ion_refined	0.05
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_gen_planes_other	0.003
r_bond_other_d	0.002