Experiment: 1OIZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		5% PEG 6000, 0.1 M HEPES PH 7.5, 15% (V/V) MPD

Crystal Properties
Matthews coefficient	Solvent content
2.69	54.28

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		2002-09-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA		SLS	X06SA

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	1.88	30	99.3	0.051	20.2	6.4		54206

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	1.88	1.9	93.1		0.443	3.2	3.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	OTHER	THROUGHOUT	1.88	30	51495	2711	99.4	0.197	0.195	0.226	RANDOM	25.73

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]
-1.64		-1.21	-0.95		2.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.605
r_scangle_it	2.621
r_scbond_it	1.598
r_angle_refined_deg	1.281
r_mcangle_it	1.002
r_mcbond_it	0.534
r_nbd_refined	0.219
r_symmetry_vdw_refined	0.186
r_symmetry_hbond_refined	0.125
r_xyhbond_nbd_refined	0.121

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.605
r_scangle_it	2.621
r_scbond_it	1.598
r_angle_refined_deg	1.281
r_mcangle_it	1.002
r_mcbond_it	0.534
r_nbd_refined	0.219
r_symmetry_vdw_refined	0.186
r_symmetry_hbond_refined	0.125
r_xyhbond_nbd_refined	0.121
r_chiral_restr	0.084
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
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_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