1O97

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		2.5 M POTASSIUM PHOSPHATE PH 6.3

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.26

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2002-05-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	1.6	20	96.3	0.069	16.1	5.2		85935

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	1.6	1.65	95.5		0.28	2.7	4.9

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.6	19.92	81223	4312	100	0.203	0.201	0.229	RANDOM	25.11

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]
1.03	0.52		1.03		-1.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.378
r_dihedral_angle_4_deg	18.432
r_dihedral_angle_3_deg	15.077
r_dihedral_angle_1_deg	6.365
r_scangle_it	4.855
r_scbond_it	2.986
r_mcangle_it	1.922
r_angle_refined_deg	1.837
r_mcbond_it	1.078
r_symmetry_vdw_refined	0.612

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.378
r_dihedral_angle_4_deg	18.432
r_dihedral_angle_3_deg	15.077
r_dihedral_angle_1_deg	6.365
r_scangle_it	4.855
r_scbond_it	2.986
r_mcangle_it	1.922
r_angle_refined_deg	1.837
r_mcbond_it	1.078
r_symmetry_vdw_refined	0.612
r_symmetry_hbond_refined	0.331
r_nbd_refined	0.241
r_xyhbond_nbd_refined	0.178
r_chiral_restr	0.137
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_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