Experiment: 2XGA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1RY9	PDB ENTRY 1RY9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		100 MM GUANIDINIUM CHLORIDE, 100 MM MES PH 6.0, 50 MM AMMONIUM SULPHATE, 5% ETHYLENE GLYCOL

Crystal Properties
Matthews coefficient	Solvent content
2.09	41

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	120	CCD	ADSC QUANTUM 315	KIRKPATRICK BAEZ BIMORPH MIRROR PAIR FOR HORIZONTAL AND VERTICAL FOCUSSING	2009-11-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

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	2	51.38	98.7	0.17	4.4	3.5		19266			17.9

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	2	2.11	98.7		0.73	2	3.5

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 1RY9	2.3	51.38	12036	650	98.28	0.22574	0.22369	0.26375	RANDOM	21.956

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]
0.78		0.53	-1.24		0.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.095
r_dihedral_angle_4_deg	15.338
r_dihedral_angle_3_deg	12.971
r_dihedral_angle_1_deg	6.99
r_angle_refined_deg	1.284
r_angle_other_deg	0.896
r_symmetry_vdw_other	0.281
r_symmetry_vdw_refined	0.213
r_symmetry_hbond_refined	0.208
r_xyhbond_nbd_refined	0.159

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.095
r_dihedral_angle_4_deg	15.338
r_dihedral_angle_3_deg	12.971
r_dihedral_angle_1_deg	6.99
r_angle_refined_deg	1.284
r_angle_other_deg	0.896
r_symmetry_vdw_other	0.281
r_symmetry_vdw_refined	0.213
r_symmetry_hbond_refined	0.208
r_xyhbond_nbd_refined	0.159
r_chiral_restr	0.07
r_mcbond_it	0.012
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded