Experiment: 1Y9D

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1POW	pdb entry 1POW

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.11

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	110	CCD	MARRESEARCH		2003-11-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13	0.8123	EMBL/DESY, HAMBURG	X13

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	2.2	27.3		0.062	20.6			147394

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	pdb entry 1POW	2.2	27.3	147399	139647	7369	99.69	0.18068	0.17763	0.23794	RANDOM	46.443

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]
0.37		-0.11	2.38		-2.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.755
r_dihedral_angle_4_deg	19.623
r_dihedral_angle_3_deg	17.462
r_dihedral_angle_1_deg	7.015
r_scangle_it	4.428
r_scbond_it	2.715
r_mcangle_it	1.788
r_angle_refined_deg	1.677
r_mcbond_it	0.971
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.755
r_dihedral_angle_4_deg	19.623
r_dihedral_angle_3_deg	17.462
r_dihedral_angle_1_deg	7.015
r_scangle_it	4.428
r_scbond_it	2.715
r_mcangle_it	1.788
r_angle_refined_deg	1.677
r_mcbond_it	0.971
r_nbtor_refined	0.308
r_symmetry_vdw_refined	0.254
r_symmetry_hbond_refined	0.247
r_nbd_refined	0.232
r_xyhbond_nbd_refined	0.204
r_chiral_restr	0.12
r_metal_ion_refined	0.062
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded