Experiment: 2NNB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	100mM PIPES, 40mM MgSO4, 18-21% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.88

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4		2004-08-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6	0.979	SRS	PX9.6

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	1.9	24	97.4	0.067	16.8			82572			29.115

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)
	1.9	1.97	84.3		0.343	2.6		7129

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	2HPD	1.9	24	78417	4118	97.39	0.1845	0.18196	0.2325	RANDOM	29.115

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]
-1.58		0.77	-1.14		2.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.657
r_scangle_it	4.656
r_scbond_it	3.227
r_angle_refined_deg	1.912
r_mcangle_it	1.862
r_mcbond_it	1.147
r_symmetry_hbond_refined	0.247
r_nbd_refined	0.24
r_chiral_restr	0.183
r_xyhbond_nbd_refined	0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.657
r_scangle_it	4.656
r_scbond_it	3.227
r_angle_refined_deg	1.912
r_mcangle_it	1.862
r_mcbond_it	1.147
r_symmetry_hbond_refined	0.247
r_nbd_refined	0.24
r_chiral_restr	0.183
r_xyhbond_nbd_refined	0.18
r_symmetry_vdw_refined	0.147
r_bond_refined_d	0.024
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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