2HU6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Y93	pdb entry 1Y93

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.1 M Tris-HCl, 30% PEG 6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.72

Symmetry
Space Group	C 1 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	MAR CCD 165 mm	Fixed exit double crystal Si [111], horizontally focusing	2005-07-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A	0.93920	EMBL/DESY, HAMBURG	BW7A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.32	49.08	99.1	0.053	0.053	8.6	3.1	34648	34648			10.41

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.32	1.39	95.6		0.282	0.282	2.1	2.9	4823

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1Y93	1.32	25.68	31503	31503	3144	100	0.16256	0.16256	0.16062	0.18176	RANDOM	13.577

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]
0.27		-0.33	-0.11		-0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.449
r_dihedral_angle_4_deg	16.79
r_dihedral_angle_3_deg	9.33
r_dihedral_angle_1_deg	5.72
r_sphericity_free	2.614
r_scangle_it	2.348
r_sphericity_bonded	1.86
r_scbond_it	1.837
r_rigid_bond_restr	1.751
r_mcangle_it	1.115

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.449
r_dihedral_angle_4_deg	16.79
r_dihedral_angle_3_deg	9.33
r_dihedral_angle_1_deg	5.72
r_sphericity_free	2.614
r_scangle_it	2.348
r_sphericity_bonded	1.86
r_scbond_it	1.837
r_rigid_bond_restr	1.751
r_mcangle_it	1.115
r_angle_refined_deg	1.1
r_mcbond_it	0.76
r_nbtor_refined	0.308
r_symmetry_vdw_refined	0.202
r_nbd_refined	0.183
r_symmetry_hbond_refined	0.121
r_xyhbond_nbd_refined	0.115
r_chiral_restr	0.077
r_metal_ion_refined	0.074
r_bond_refined_d	0.006
r_gen_planes_refined	0.004