Experiment: 2CB9

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	2003-09-01	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	1.8	24	99.4	0.06	32.7	7.8		26374		-3	20.3

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	1.8	1.83	93.8		0.3	4.1

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	1.8	24.35	24923	1337	98.9	0.152	0.15	0.188	RANDOM	17.99

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]
0.7	0.35		0.7		-1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.84
r_scangle_it	5.197
r_scbond_it	3.15
r_mcangle_it	2.089
r_angle_refined_deg	1.492
r_mcbond_it	1.131
r_angle_other_deg	0.839
r_symmetry_vdw_other	0.307
r_symmetry_hbond_refined	0.279
r_nbd_other	0.249

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.84
r_scangle_it	5.197
r_scbond_it	3.15
r_mcangle_it	2.089
r_angle_refined_deg	1.492
r_mcbond_it	1.131
r_angle_other_deg	0.839
r_symmetry_vdw_other	0.307
r_symmetry_hbond_refined	0.279
r_nbd_other	0.249
r_nbd_refined	0.242
r_xyhbond_nbd_refined	0.217
r_symmetry_vdw_refined	0.199
r_chiral_restr	0.095
r_nbtor_other	0.084
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
r_gen_planes_other	0.006
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