Experiment: 2X9V

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		PROTEIN BUFFER CONTAINED 20MM TRIS PH7.5. RESERVOIR CONTAINED 2.5M SODIUM ACETATE, 50MM SODIUM CITRATE PH4.5.

Crystal Properties
Matthews coefficient	Solvent content
2.05	40.1

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	ADSC QUANTUM 210		2007-12-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.3	31.05	98.8	0.09	15.9	5.6		239044			9.96

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	1.3	1.37	98.6		0.4	4.6	5.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	NONE	1.3	31.05	226950	12059	98.71	0.12259	0.12125	0.14784	RANDOM	10.426

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]
-0.77		0.04	1.12		-0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.91
r_dihedral_angle_4_deg	14.904
r_dihedral_angle_3_deg	12.126
r_dihedral_angle_1_deg	5.784
r_scangle_it	3.872
r_scbond_it	2.589
r_mcangle_it	1.849
r_angle_refined_deg	1.405
r_angle_other_deg	1.272
r_mcbond_it	1.142

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.91
r_dihedral_angle_4_deg	14.904
r_dihedral_angle_3_deg	12.126
r_dihedral_angle_1_deg	5.784
r_scangle_it	3.872
r_scbond_it	2.589
r_mcangle_it	1.849
r_angle_refined_deg	1.405
r_angle_other_deg	1.272
r_mcbond_it	1.142
r_rigid_bond_restr	0.988
r_mcbond_other	0.332
r_chiral_restr	0.088
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded