Experiment: 4A7M

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2V23	PDB ENTRY 2V23

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	6		MICRODIALYSIS AGAINST 30% MPD., pH 6.0

Crystal Properties
Matthews coefficient	Solvent content
3.03	59.44

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	IMAGE PLATE	RIGAKU IMAGE PLATE	MULTILAYER	2008-02-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

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	1.71	33.08	97.9	0.07	14.4	2.4		43966

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	1.71	1.8	96.2		0.24	4.7	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	PDB ENTRY 2V23	1.71	30.77	41470	2222	97.4	0.1784	0.17667	0.20878	RANDOM	17.13

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_2_deg	33.365
r_dihedral_angle_4_deg	24.77
r_dihedral_angle_3_deg	13.711
r_dihedral_angle_1_deg	5.702
r_scangle_it	2.737
r_scbond_it	1.796
r_angle_refined_deg	1.28
r_mcangle_it	1.069
r_mcbond_it	0.7
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.365
r_dihedral_angle_4_deg	24.77
r_dihedral_angle_3_deg	13.711
r_dihedral_angle_1_deg	5.702
r_scangle_it	2.737
r_scbond_it	1.796
r_angle_refined_deg	1.28
r_mcangle_it	1.069
r_mcbond_it	0.7
r_nbtor_refined	0.309
r_nbd_refined	0.21
r_xyhbond_nbd_refined	0.117
r_chiral_restr	0.107
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded