Experiment: 5B27

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2HMB

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1M Tris-HCl (pH8.0), 45% (v/v) PEG 400

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.9

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315		2013-01-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL38B1	0.9000	SPring-8	BL38B1

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	1.02	43.07	99.5	0.09	7	99.5		66771

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	1.02	1.04	99.9		0.37	3.7	9.3

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	2HMB	1.02	43.07	63149	3361	99.2	0.11402	0.11321	0.12914	RANDOM	10.673

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]
0.02			-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	44.501
r_sphericity_free	13.815
r_dihedral_angle_4_deg	13.531
r_dihedral_angle_3_deg	13.065
r_sphericity_bonded	6.578
r_scangle_it	6.252
r_dihedral_angle_1_deg	6.247
r_scbond_it	4.615
r_mcangle_it	3.511
r_mcbond_it	2.468

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	44.501
r_sphericity_free	13.815
r_dihedral_angle_4_deg	13.531
r_dihedral_angle_3_deg	13.065
r_sphericity_bonded	6.578
r_scangle_it	6.252
r_dihedral_angle_1_deg	6.247
r_scbond_it	4.615
r_mcangle_it	3.511
r_mcbond_it	2.468
r_rigid_bond_restr	2.339
r_angle_refined_deg	1.499
r_chiral_restr	0.103
r_bond_refined_d	0.016
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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