Experiment: 5CT3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	19% PEG 4000, 200 mM Na Acetate, 150 mM Tris

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.62

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 315		2008-10-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.981	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2	30	99.8	0.055	0.055	16.1	3.5		25692

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	2	2.2	99.8		0.398		3.3

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	MOLECULAR REPLACEMENT	THROUGHOUT	1NK1	2	26.51	24374	1303	99.59	0.207	0.205	0.251	RANDOM	37.006

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]
		-0.01	0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.012
r_dihedral_angle_4_deg	19.113
r_dihedral_angle_3_deg	15.801
r_dihedral_angle_1_deg	6.421
r_scangle_it	4.308
r_mcangle_it	3.51
r_scbond_it	2.957
r_mcbond_it	2.533
r_angle_refined_deg	1.235
r_symmetry_hbond_refined	0.404

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.012
r_dihedral_angle_4_deg	19.113
r_dihedral_angle_3_deg	15.801
r_dihedral_angle_1_deg	6.421
r_scangle_it	4.308
r_mcangle_it	3.51
r_scbond_it	2.957
r_mcbond_it	2.533
r_angle_refined_deg	1.235
r_symmetry_hbond_refined	0.404
r_nbtor_refined	0.302
r_symmetry_vdw_refined	0.22
r_nbd_refined	0.211
r_xyhbond_nbd_refined	0.152
r_chiral_restr	0.086
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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