Experiment: 1RXY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1LGG	TYPE-A NATIVE (1LGG)

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	TRIS HCL, PEG4000, POTASSIUM ACETATE, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.25	44.85

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC QUANTUM 4		1999-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X26C	1.10	NSLS	X26C

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.7	16.54	99.9	0.053	9.7	5.4	48715	48715			21.544

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.79	99.9		0.337	2.2	5.1	7095

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	TYPE-A NATIVE (1LGG)	1.7	16.1	46224	46224	2478	99.98	0.13002	0.12819	0.16442	RANDOM	12.299

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]
0.03	0.02		0.03		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.944
r_scangle_it	2.334
r_scbond_it	1.562
r_angle_refined_deg	1.547
r_angle_other_deg	1.264
r_mcangle_it	1.109
r_mcbond_it	0.683
r_symmetry_vdw_other	0.312
r_nbd_other	0.235
r_nbd_refined	0.214

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.944
r_scangle_it	2.334
r_scbond_it	1.562
r_angle_refined_deg	1.547
r_angle_other_deg	1.264
r_mcangle_it	1.109
r_mcbond_it	0.683
r_symmetry_vdw_other	0.312
r_nbd_other	0.235
r_nbd_refined	0.214
r_symmetry_hbond_refined	0.209
r_chiral_restr	0.168
r_xyhbond_nbd_refined	0.154
r_symmetry_vdw_refined	0.098
r_nbtor_other	0.078
r_metal_ion_refined	0.031
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_gen_planes_other	0.005
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded