Experiment: 2BOY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1S9A	PDB ENTRY 1S9A

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5	296	15% PEG 8000, 0.3 M MAGNESIUM ACETATE, 100 MM HEPES PH 7.5, 5% GLYCEROL 296 K

Crystal Properties
Matthews coefficient	Solvent content
2.59	52

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	MIRRORS	2002-02-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 5.2R		ELETTRA	5.2R

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	1.9	84.5	96.9	0.06	23.5	4.9		1777980		-3

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	1.9	1.93	82.6		0.19	2.8	1.57

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 1S9A	1.9	84.51	169019	8943	97.2	0.178	0.176	0.219	RANDOM	27.54

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]
0.89	0.43	0.47	-0.56	0.39	-0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.427
r_scangle_it	3.923
r_scbond_it	2.5
r_mcangle_it	1.7
r_angle_refined_deg	1.571
r_mcbond_it	0.954
r_nbd_refined	0.214
r_symmetry_vdw_refined	0.207
r_symmetry_hbond_refined	0.189
r_xyhbond_nbd_refined	0.163

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.427
r_scangle_it	3.923
r_scbond_it	2.5
r_mcangle_it	1.7
r_angle_refined_deg	1.571
r_mcbond_it	0.954
r_nbd_refined	0.214
r_symmetry_vdw_refined	0.207
r_symmetry_hbond_refined	0.189
r_xyhbond_nbd_refined	0.163
r_chiral_restr	0.13
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded