2CBG

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6		0.2 M NH4 ACETATE, 0.1 M NA CITRATE (PH 5.6), 22.5 % PEG 8000, 10 MG/ML PROTEIN

Crystal Properties
Matthews coefficient	Solvent content
2.6	53

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	IMAGE PLATE	MARRESEARCH	OSMIC MIRRORS	2003-10-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR591

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	2.5	24	91.6	0.08	20.2	3.76		9190		-3	41.6

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	2.5	2.56	54.9		0.22	4.4

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1JMK	2.5	24	8690	489	92.2	0.166	0.162	0.237	RANDOM	37.4

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]
0.53	0.27		0.53		-0.8

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	8.721
r_scangle_it	6.856
r_scbond_it	4.495
r_mcangle_it	2.982
r_angle_refined_deg	2.589
r_mcbond_it	1.608
r_nbd_refined	0.238
r_symmetry_vdw_refined	0.231
r_symmetry_hbond_refined	0.231
r_xyhbond_nbd_refined	0.198

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	8.721
r_scangle_it	6.856
r_scbond_it	4.495
r_mcangle_it	2.982
r_angle_refined_deg	2.589
r_mcbond_it	1.608
r_nbd_refined	0.238
r_symmetry_vdw_refined	0.231
r_symmetry_hbond_refined	0.231
r_xyhbond_nbd_refined	0.198
r_chiral_restr	0.167
r_bond_refined_d	0.041
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_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