Experiment: 4PQN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1SM2	PDB ENTRY 1SM2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	277	PEG6000, NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.58

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC QUANTUM 315		2011-12-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9795	Diamond	I04

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	50.6	99.1	0.073	13.3	3.6	25458	25457		-3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 1SM2	1.71	50.6	25163	24162	1295	99.15	0.16125	0.15906	0.20164	RANDOM	21.611

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]
-0.38		-0.19	0.73		-0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.704
r_dihedral_angle_4_deg	20.387
r_dihedral_angle_3_deg	14.893
r_long_range_B_refined	6.941
r_long_range_B_other	6.94
r_dihedral_angle_1_deg	6.189
r_scangle_other	4.192
r_mcangle_it	3.633
r_mcangle_other	3.633
r_scbond_it	2.662

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.704
r_dihedral_angle_4_deg	20.387
r_dihedral_angle_3_deg	14.893
r_long_range_B_refined	6.941
r_long_range_B_other	6.94
r_dihedral_angle_1_deg	6.189
r_scangle_other	4.192
r_mcangle_it	3.633
r_mcangle_other	3.633
r_scbond_it	2.662
r_scbond_other	2.661
r_mcbond_it	2.236
r_mcbond_other	2.233
r_angle_refined_deg	1.983
r_angle_other_deg	0.94
r_chiral_restr	0.12
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded