2IYV

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		6.5		25%(W/V) PEG 3000, 100MM MES PH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2	37.9

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	100	CCD	MARRESEARCH	MIRRORS	2001-07-12	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	1.35	19.28	97.2	0.07	7.35	2.51		34977

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	1.35	1.38	92.8		0.57	1.64	2.4

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	1.35	19.28	33221	1756	97.2	0.14	0.138	0.178	RANDOM	14.5

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]
1.98		0.84	-0.97		-0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.377
r_dihedral_angle_4_deg	15.859
r_dihedral_angle_3_deg	13.489
r_scangle_it	6.689
r_scbond_it	5.07
r_dihedral_angle_1_deg	5.055
r_mcangle_it	4.525
r_mcbond_it	4.098
r_angle_refined_deg	1.517
r_angle_other_deg	0.845

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.377
r_dihedral_angle_4_deg	15.859
r_dihedral_angle_3_deg	13.489
r_scangle_it	6.689
r_scbond_it	5.07
r_dihedral_angle_1_deg	5.055
r_mcangle_it	4.525
r_mcbond_it	4.098
r_angle_refined_deg	1.517
r_angle_other_deg	0.845
r_symmetry_vdw_other	0.244
r_nbd_refined	0.232
r_nbd_other	0.203
r_nbtor_refined	0.171
r_xyhbond_nbd_refined	0.155
r_symmetry_vdw_refined	0.138
r_chiral_restr	0.09
r_nbtor_other	0.082
r_symmetry_hbond_refined	0.077
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001
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