Experiment: 2XKP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XHK	PDB ENTRY 2XHK

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.3		NTCA PROTEIN WAS AT 4.7 MG/ML IN 50 MM SODIUM CITRATE PH 6.5, 0.5 M NACL, 5 MM MAGNESIUM CHLORIDE, 50 MM ARGININE HYDROCHLORIDE, 50 MM NA L-GLUTAMATE, 10 MM 2-OXOGLUTARATE. CRYSTALLIZATION SOLUTION: 0.2 M POTASSIUM CITRATE PH 8.3, 20 % PEG-3350.

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.45

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	CCD	ADSC QUANTUM 210r		2009-02-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM16		ESRF	BM16

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	3.05	87.7	100	0.12	5.6	11.2		28882		1.8	69.1

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	3.05	3.21	100		0.43	1.8	11.4

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2XHK	3.05	50	27354	1461	99.98	0.20828	0.20621	0.22	0.2474	0.25	RANDOM	54.478

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]
0.78	0.39		0.78		-1.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.756
r_dihedral_angle_3_deg	21.719
r_dihedral_angle_4_deg	19.487
r_dihedral_angle_1_deg	6.295
r_scangle_it	1.937
r_angle_refined_deg	1.222
r_scbond_it	1.033
r_angle_other_deg	0.892
r_mcangle_it	0.746
r_mcbond_it	0.385

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.756
r_dihedral_angle_3_deg	21.719
r_dihedral_angle_4_deg	19.487
r_dihedral_angle_1_deg	6.295
r_scangle_it	1.937
r_angle_refined_deg	1.222
r_scbond_it	1.033
r_angle_other_deg	0.892
r_mcangle_it	0.746
r_mcbond_it	0.385
r_chiral_restr	0.078
r_mcbond_other	0.047
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.003
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded