Experiment: 1OKK

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1NG1	PDB ENTRY 1NG1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.7		1.91 M AMMONIUM SULFATE, 0.1 M BISTRIS PH 6.7, 0.1 M NACL, 4% PEG 400.

Crystal Properties
Matthews coefficient	Solvent content
2.66	49.78

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		2002-02-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 5ID-B		APS	5ID-B

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	2.05	25	99.9	0.065	33.4	10.9		41332

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	2.05	2.1	100		0.158	16.2	10.4

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 1NG1	2.05	24.73	38265	2046	97.7	0.156	0.154	0.17	0.193	0.2	RANDOM	19.99

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		0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.086
r_scangle_it	3.743
r_scbond_it	2.168
r_angle_refined_deg	1.454
r_mcangle_it	1.258
r_angle_other_deg	0.795
r_mcbond_it	0.642
r_symmetry_vdw_other	0.315
r_nbd_other	0.236
r_nbd_refined	0.198

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.086
r_scangle_it	3.743
r_scbond_it	2.168
r_angle_refined_deg	1.454
r_mcangle_it	1.258
r_angle_other_deg	0.795
r_mcbond_it	0.642
r_symmetry_vdw_other	0.315
r_nbd_other	0.236
r_nbd_refined	0.198
r_symmetry_vdw_refined	0.192
r_xyhbond_nbd_refined	0.16
r_symmetry_hbond_refined	0.112
r_chiral_restr	0.086
r_nbtor_other	0.081
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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