Experiment: 1NUI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.3	295	Sodium Formate, MES, DTT, ATP, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
4.34	71.41

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC QUANTUM 4		2002-07-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE F1	0.9474, 0.9797, 0.9795, 0.9300, 1.5418	CHESS	F1

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	2.6	65	98.6	0.065	14.7		28599	28599

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	2.6	2.69	93.6		0.241

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MAD	THROUGHOUT	2.9	10	1	19053	19053	1029	99.82	0.23665	0.23452	0.27674	RANDOM	19.593

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]
2.1	1.05		2.1		-3.14

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.324
r_scbond_it	3.191
r_mcangle_it	2.025
r_angle_refined_deg	1.464
r_dihedral_angle_1_deg	1.173
r_mcbond_it	1.037
r_symmetry_vdw_refined	0.368
r_nbd_refined	0.293
r_xyhbond_nbd_refined	0.204
r_chiral_restr	0.098

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.324
r_scbond_it	3.191
r_mcangle_it	2.025
r_angle_refined_deg	1.464
r_dihedral_angle_1_deg	1.173
r_mcbond_it	1.037
r_symmetry_vdw_refined	0.368
r_nbd_refined	0.293
r_xyhbond_nbd_refined	0.204
r_chiral_restr	0.098
r_symmetry_hbond_refined	0.09
r_gen_planes_refined	0.009
r_bond_refined_d	0.008
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded