Experiment: 2F41

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	1.2M ammonium sulfate, 2% PEG 400, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.26

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	MARRESEARCH	toroidal mirror	2004-07-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	1.07175	ESRF	ID23-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.5	57.17	80.5	0.083	0.083	13.7	5	14880	14880	1	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.5	2.64	50		0.287	0.287	4.8	4.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.5	30	14825	14035	790	79.76	0.22162	0.21889	0.27377	RANDOM	61.423

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]
-4.7			11.16		-6.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.705
r_dihedral_angle_4_deg	28.418
r_dihedral_angle_3_deg	18.121
r_dihedral_angle_1_deg	7.928
r_scangle_it	3.113
r_scbond_it	1.98
r_angle_refined_deg	1.826
r_mcangle_it	1.301
r_mcbond_it	1.109
r_angle_other_deg	0.955

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.705
r_dihedral_angle_4_deg	28.418
r_dihedral_angle_3_deg	18.121
r_dihedral_angle_1_deg	7.928
r_scangle_it	3.113
r_scbond_it	1.98
r_angle_refined_deg	1.826
r_mcangle_it	1.301
r_mcbond_it	1.109
r_angle_other_deg	0.955
r_symmetry_vdw_other	0.219
r_nbd_refined	0.195
r_mcbond_other	0.193
r_nbd_other	0.19
r_nbtor_refined	0.177
r_symmetry_vdw_refined	0.145
r_xyhbond_nbd_refined	0.136
r_chiral_restr	0.113
r_nbtor_other	0.091
r_bond_refined_d	0.022
r_symmetry_hbond_refined	0.016
r_gen_planes_refined	0.006
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded