Experiment: 2RF5

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293	18% PEG 3350, 0.18M Mg formate, 3% Hexanediol, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.12

Symmetry
Space Group	I 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	MARMOSAIC 225 mm CCD	mirrors	2007-05-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.97981	BESSY	14.1

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	20	97.8	0.166	13.39	9	12043	12043			30.6

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	2.4	99.9		0.47	4.21	7.5	1448

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 2PQF	2.3	19.44	12043	12043	968	98.05	0.1971	0.1971	0.19255	0.25047	RANDOM	22.62

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]
-2.06			-0.59		2.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.712
r_dihedral_angle_4_deg	16.589
r_dihedral_angle_3_deg	15.627
r_dihedral_angle_1_deg	6.682
r_scangle_it	2.751
r_scbond_it	1.795
r_angle_refined_deg	1.336
r_mcangle_it	1.214
r_mcbond_it	0.711
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.712
r_dihedral_angle_4_deg	16.589
r_dihedral_angle_3_deg	15.627
r_dihedral_angle_1_deg	6.682
r_scangle_it	2.751
r_scbond_it	1.795
r_angle_refined_deg	1.336
r_mcangle_it	1.214
r_mcbond_it	0.711
r_nbtor_refined	0.302
r_symmetry_vdw_refined	0.203
r_nbd_refined	0.197
r_xyhbond_nbd_refined	0.146
r_symmetry_hbond_refined	0.132
r_chiral_restr	0.093
r_bond_refined_d	0.013
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_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded