1O95

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		8% PEG 20000, 8 % PEG 750 MME, 0.1-0.3 M SODIUM ACETATE, pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.86	57

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			2001-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	3.7	20	97.1	0.112	6.8	2.9		32854

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.7	3.9	94.3		0.35	2.7	2.2

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	3.7	20	31940	1679	100	0.257	0.252	0.353	RANDOM	57.37

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]
-5.31		-9.52	11.96		-8.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.095
r_dihedral_angle_4_deg	24.528
r_dihedral_angle_3_deg	20.883
r_dihedral_angle_1_deg	10.203
r_scangle_it	4.355
r_angle_refined_deg	3.219
r_scbond_it	2.528
r_mcangle_it	1.49
r_mcbond_it	0.741
r_symmetry_vdw_refined	0.507

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.095
r_dihedral_angle_4_deg	24.528
r_dihedral_angle_3_deg	20.883
r_dihedral_angle_1_deg	10.203
r_scangle_it	4.355
r_angle_refined_deg	3.219
r_scbond_it	2.528
r_mcangle_it	1.49
r_mcbond_it	0.741
r_symmetry_vdw_refined	0.507
r_nbd_refined	0.317
r_xyhbond_nbd_refined	0.251
r_chiral_restr	0.178
r_bond_refined_d	0.037
r_gen_planes_refined	0.01
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_refined
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