2VDY

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.4		10-20% PEG3350, 0.2M NACL, pH 7.4

Crystal Properties
Matthews coefficient	Solvent content
1.93	34

Symmetry
Space Group	P 1

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		2007-06-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

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	2.3	19.4	93.5	0.08	11	2.2		22575		2

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	2.3	2.42	91.1		0.46	2.5	2.2

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 1QMN	2.3	19.43	24274	1295	93.5	0.213	0.21	0.271	RANDOM	28.75

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]
1.04	0.29	1.45	1.36	0.74	-2.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.446
r_dihedral_angle_3_deg	14.435
r_dihedral_angle_4_deg	12.732
r_dihedral_angle_1_deg	5.063
r_angle_refined_deg	0.969
r_scangle_it	0.498
r_scbond_it	0.318
r_mcangle_it	0.308
r_nbtor_refined	0.294
r_mcbond_it	0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.446
r_dihedral_angle_3_deg	14.435
r_dihedral_angle_4_deg	12.732
r_dihedral_angle_1_deg	5.063
r_angle_refined_deg	0.969
r_scangle_it	0.498
r_scbond_it	0.318
r_mcangle_it	0.308
r_nbtor_refined	0.294
r_mcbond_it	0.18
r_nbd_refined	0.154
r_symmetry_vdw_refined	0.121
r_symmetry_hbond_refined	0.104
r_xyhbond_nbd_refined	0.091
r_chiral_restr	0.061
r_bond_refined_d	0.006
r_gen_planes_refined	0.002
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_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