1OIP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6		12% PEG 6000, 0.1 M NA-CITRATE PH 5.6, 0.1 M LISO4

Crystal Properties
Matthews coefficient	Solvent content
3.06	59.75

Symmetry
Space Group	P 41 21 2

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	1.95	20	99.7	0.062	22.8	10.8		29375

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	1.95	1.98	97.7		0.559	3.5	6.9

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	1.95	19.54	27963	1472	100	0.192	0.19	0.227	RANDOM	18.99

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]
-0.29			-0.29		0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.858
r_scangle_it	4.711
r_scbond_it	3.347
r_mcangle_it	2.882
r_mcbond_it	1.927
r_angle_refined_deg	1.261
r_nbd_refined	0.258
r_symmetry_vdw_refined	0.174
r_xyhbond_nbd_refined	0.143
r_symmetry_hbond_refined	0.129

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.858
r_scangle_it	4.711
r_scbond_it	3.347
r_mcangle_it	2.882
r_mcbond_it	1.927
r_angle_refined_deg	1.261
r_nbd_refined	0.258
r_symmetry_vdw_refined	0.174
r_xyhbond_nbd_refined	0.143
r_symmetry_hbond_refined	0.129
r_chiral_restr	0.08
r_bond_refined_d	0.012
r_gen_planes_refined	0.003
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