Experiment: 5NMD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Sodium Cacodylate, pH 6.5, 20% PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.72

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	PIXEL	DECTRIS PILATUS3 6M		2011-05-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.9778	Diamond	I24

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	2.07	43.81	98.6	0.05	12.1	3.5		60507			40.7

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	2.07	2.13	99.6		0.723	2.3	3.8

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	2BNU	2.07	43.81	57421	3051	98.48	0.19039	0.18857	0.22319	RANDOM	56.984

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		-1.41	2.81		-1.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.445
r_dihedral_angle_4_deg	19.492
r_dihedral_angle_3_deg	16.929
r_dihedral_angle_1_deg	7.267
r_long_range_B_refined	7.053
r_long_range_B_other	7.016
r_scangle_other	4.28
r_mcangle_it	3.621
r_mcangle_other	3.621
r_scbond_it	2.912

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.445
r_dihedral_angle_4_deg	19.492
r_dihedral_angle_3_deg	16.929
r_dihedral_angle_1_deg	7.267
r_long_range_B_refined	7.053
r_long_range_B_other	7.016
r_scangle_other	4.28
r_mcangle_it	3.621
r_mcangle_other	3.621
r_scbond_it	2.912
r_scbond_other	2.783
r_mcbond_it	2.25
r_mcbond_other	2.249
r_angle_refined_deg	1.97
r_angle_other_deg	1.125
r_chiral_restr	0.143
r_bond_refined_d	0.019
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.002
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