Experiment: 2H72

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		3.5	277	60% (v/v) MPD, Hepes 15 mM pH 7.0, 1 mM Ac2Cu, Counter-diffusion, temperature 277K, pH 3.50

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.34

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2005-02-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM16		ESRF	BM16

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	2.25	40	99	0.059	25.82	7.1		12290			47.21

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	2.25	2.29	95.5		0.352	3.69	6.1

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2TRX	2.25	40	12128	586	99.1	0.227	0.227	0.225	0.268	RANDOM	42.84

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]
-4.981	-2.491		-4.981		7.472

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.288
r_dihedral_angle_4_deg	24.163
r_dihedral_angle_3_deg	15.364
r_dihedral_angle_1_deg	6.425
r_scangle_it	2.616
r_scbond_it	1.929
r_angle_refined_deg	1.518
r_mcangle_it	0.975
r_mcbond_it	0.537
r_xyhbond_nbd_refined	0.452

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.288
r_dihedral_angle_4_deg	24.163
r_dihedral_angle_3_deg	15.364
r_dihedral_angle_1_deg	6.425
r_scangle_it	2.616
r_scbond_it	1.929
r_angle_refined_deg	1.518
r_mcangle_it	0.975
r_mcbond_it	0.537
r_xyhbond_nbd_refined	0.452
r_nbtor_refined	0.3
r_nbd_refined	0.212
r_symmetry_hbond_refined	0.198
r_symmetry_vdw_refined	0.184
r_chiral_restr	0.091
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1626
Nucleic Acid Atoms
Solvent Atoms	80
Heterogen Atoms	24