Experiment: 2BOB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1K4C	PDB ENTRY 1K4C

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.4		PEG 400, MAGNESIUM ACETATE, SODIUM ACETATE, pH 5.40

Crystal Properties
Matthews coefficient	Solvent content
3.79	67.55

Symmetry
Space Group	I 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	200	CCD	MARRESEARCH		2004-08-08	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	2.75	25	95.7	0.1	6.9	3.47		21783		-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	2.75	2.93	95.7		0.36	2.11

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 1K4C	2.76	25	21784	1193	98.6	0.222	0.22	0.251	RANDOM	39.21

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]
1			1		-2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.447
r_dihedral_angle_4_deg	22.039
r_dihedral_angle_3_deg	16.539
r_dihedral_angle_1_deg	6.397
r_angle_refined_deg	1.21
r_angle_other_deg	0.78
r_scangle_it	0.294
r_mcangle_it	0.254
r_mcbond_it	0.241
r_nbd_refined	0.197

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.447
r_dihedral_angle_4_deg	22.039
r_dihedral_angle_3_deg	16.539
r_dihedral_angle_1_deg	6.397
r_angle_refined_deg	1.21
r_angle_other_deg	0.78
r_scangle_it	0.294
r_mcangle_it	0.254
r_mcbond_it	0.241
r_nbd_refined	0.197
r_nbd_other	0.19
r_nbtor_refined	0.18
r_scbond_it	0.176
r_symmetry_vdw_other	0.158
r_xyhbond_nbd_refined	0.146
r_symmetry_vdw_refined	0.135
r_symmetry_hbond_refined	0.121
r_nbtor_other	0.085
r_chiral_restr	0.068
r_bond_refined_d	0.01
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
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