Experiment: 2IYX

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2IYQ	PDB ENTRY 2IYQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		200MM MGSO4, 20%(W/V) PEG 3350, pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.7

Symmetry
Space Group	P 31 2 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	2005-08-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	1.49	19.51	99.4	0.04	12.69	3.04		34443

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	1.49	1.53	98.7		0.41	2.17	3

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 2IYQ	1.49	19.51	32698	1746	99.4	0.168	0.167	0.206	RANDOM	18.75

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]
1.05	0.52		1.05		-1.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.549
r_dihedral_angle_4_deg	15.013
r_dihedral_angle_3_deg	13.524
r_scangle_it	13.519
r_scbond_it	10.804
r_mcbond_it	6.397
r_mcangle_it	6.231
r_dihedral_angle_1_deg	5.317
r_angle_refined_deg	1.795
r_angle_other_deg	0.942

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.549
r_dihedral_angle_4_deg	15.013
r_dihedral_angle_3_deg	13.524
r_scangle_it	13.519
r_scbond_it	10.804
r_mcbond_it	6.397
r_mcangle_it	6.231
r_dihedral_angle_1_deg	5.317
r_angle_refined_deg	1.795
r_angle_other_deg	0.942
r_symmetry_vdw_other	0.297
r_symmetry_vdw_refined	0.241
r_nbd_refined	0.237
r_nbd_other	0.206
r_symmetry_hbond_refined	0.182
r_nbtor_refined	0.179
r_xyhbond_nbd_refined	0.162
r_chiral_restr	0.106
r_nbtor_other	0.083
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
r_gen_planes_other	0.004
r_bond_other_d	0.002
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_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