Experiment: 2OP4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	10% (w/v) PEG 8000, 0.1M Imidazole, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.43

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	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing)	2007-01-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	1.03317	SSRL	BL11-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.85	50	99.6	0.062	26.1	3.6	11938	11938			83.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.85	2.924	99.9		0.534	2.7	3.6	782

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 2NTF	2.85	35.4	11064	11064	556	99.65	0.20255	0.20255	0.19959	0.26329	RANDOM	50.953

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]
-0.47			0.71		-0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.126
r_dihedral_angle_3_deg	18.421
r_dihedral_angle_4_deg	12.196
r_dihedral_angle_1_deg	7.462
r_scangle_it	1.599
r_angle_refined_deg	1.488
r_scbond_it	1.06
r_angle_other_deg	0.837
r_mcangle_it	0.721
r_mcbond_it	0.527

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.126
r_dihedral_angle_3_deg	18.421
r_dihedral_angle_4_deg	12.196
r_dihedral_angle_1_deg	7.462
r_scangle_it	1.599
r_angle_refined_deg	1.488
r_scbond_it	1.06
r_angle_other_deg	0.837
r_mcangle_it	0.721
r_mcbond_it	0.527
r_symmetry_vdw_other	0.302
r_symmetry_vdw_refined	0.242
r_nbd_refined	0.227
r_nbd_other	0.215
r_nbtor_refined	0.2
r_symmetry_hbond_refined	0.188
r_xyhbond_nbd_refined	0.128
r_nbtor_other	0.096
r_chiral_restr	0.079
r_mcbond_other	0.079
r_xyhbond_nbd_other	0.041
r_bond_refined_d	0.013
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001