Experiment: 4UXJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		50 MM HEPES PH 8.0, 36% (W/V) PENTA-ERYTHRITOL-PROPOXYLATE, 1 MM DTTP, 3 MM MGCL2

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.7

Symmetry
Space Group	P 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 CCD		2013-02-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

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	3	59.54	94.7	0.14	6.2	2		29290		2

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	3	3.16	94.7		0.6	2.1	2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	3	108.69	27884	1404	94.7	0.26118	0.2603	0.27837	RANDOM	45.128

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]
-0.26	1.01	-2.72	-0.39	-0.69	0.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.447
r_dihedral_angle_3_deg	15.625
r_dihedral_angle_4_deg	13.882
r_dihedral_angle_1_deg	5.904
r_long_range_B_refined	4.957
r_long_range_B_other	4.94
r_scangle_other	2.757
r_mcangle_it	2.417
r_mcangle_other	2.416
r_scbond_it	1.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.447
r_dihedral_angle_3_deg	15.625
r_dihedral_angle_4_deg	13.882
r_dihedral_angle_1_deg	5.904
r_long_range_B_refined	4.957
r_long_range_B_other	4.94
r_scangle_other	2.757
r_mcangle_it	2.417
r_mcangle_other	2.416
r_scbond_it	1.94
r_scbond_other	1.917
r_angle_refined_deg	1.445
r_mcbond_it	1.424
r_mcbond_other	1.424
r_angle_other_deg	1.218
r_chiral_restr	0.066
r_bond_refined_d	0.009
r_bond_other_d	0.006
r_gen_planes_refined	0.006
r_gen_planes_other	0.005
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