Experiment: 1GKB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8		HANGING DROP, 30MG/ML, 10+10 UL 1 ML WELL, TRIS/HCL PH 8.0, 25%

Crystal Properties
Matthews coefficient	Solvent content
3.37	63.53

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120		ADSC AREA DETECTOR	COLLIMATOR 0.5 MM	1995-07-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	1.564	38.63	77	0.035	16	3.2		73179

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	1.56	1.6	46		0.249	2.1	2.5

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	MOLECULAR REPLACEMENT	THROUGHOUT	1JBC	1.56	38.63	65794	7385	76.9	0.18	0.178	0.206	RANDOM

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.798
r_dihedral_angle_1_deg	5.566
r_scangle_it	2.915
r_mcangle_it	1.993
r_scbond_it	1.973
r_angle_other_deg	1.849
r_mcbond_it	1.18
r_symmetry_hbond_refined	0.232
r_symmetry_vdw_refined	0.211
r_nbd_refined	0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.798
r_dihedral_angle_1_deg	5.566
r_scangle_it	2.915
r_mcangle_it	1.993
r_scbond_it	1.973
r_angle_other_deg	1.849
r_mcbond_it	1.18
r_symmetry_hbond_refined	0.232
r_symmetry_vdw_refined	0.211
r_nbd_refined	0.21
r_chiral_restr	0.153
r_xyhbond_nbd_refined	0.129
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_refined_deg
r_dihedral_angle_2_deg
r_dihedral_angle_4_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_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