2IOR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	2-12% PEG4000, 0.5M 1,6-hexanediol, 0.1M NaOAc, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.68

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 210	mirrors	2003-09-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.10	ALS	8.3.1

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	1.65	55.9	99.3	0.058	21.3	4.8	29672	29467		-3	17.6

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)
	1.65	1.69	94.2		0.342	3		1851

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 1BYQ	1.65	55.9	29616	29411	1444	99.3	0.165	0.163	0.198	RANDOM	21

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]
-0.34			1.04		-0.71

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	5.842
r_scangle_it	5.004
r_dihedral_angle_1_deg	4.824
r_scbond_it	3.111
r_sphericity_bonded	2.496
r_mcangle_it	2.27
r_rigid_bond_restr	1.419
r_mcbond_it	1.273
r_angle_refined_deg	1.226
r_angle_other_deg	0.756

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	5.842
r_scangle_it	5.004
r_dihedral_angle_1_deg	4.824
r_scbond_it	3.111
r_sphericity_bonded	2.496
r_mcangle_it	2.27
r_rigid_bond_restr	1.419
r_mcbond_it	1.273
r_angle_refined_deg	1.226
r_angle_other_deg	0.756
r_symmetry_vdw_other	0.282
r_nbd_other	0.25
r_nbd_refined	0.205
r_symmetry_vdw_refined	0.161
r_symmetry_hbond_refined	0.149
r_xyhbond_nbd_refined	0.144
r_nbtor_other	0.078
r_chiral_restr	0.076
r_bond_refined_d	0.011
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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