Experiment: 4PJT

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.2	298	2.1 M AMMONIUM SULFATE, 100mM TRIS, PH 7.2

Crystal Properties
Matthews coefficient	Solvent content
2.41	48.9

Symmetry
Space Group	P 21 21 21

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 315r		2010-12-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.3	0.97648	ALS	5.0.3

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	2.35	19.94	99.6	0.079	17.2	6.9		66890		-3	43.4

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	2.35	2.41	99.4		0.479	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	1UK0, 3L3M	2.35	19.94	63499	3387	99.63	0.19002	0.18802	0.22816	RANDOM	41.823

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]
-0.01			-0.07		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.699
r_dihedral_angle_4_deg	18.128
r_dihedral_angle_3_deg	14.247
r_long_range_B_refined	6.073
r_long_range_B_other	6.024
r_dihedral_angle_1_deg	5.775
r_scangle_other	4.479
r_mcangle_it	3.56
r_mcangle_other	3.56
r_scbond_it	2.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.699
r_dihedral_angle_4_deg	18.128
r_dihedral_angle_3_deg	14.247
r_long_range_B_refined	6.073
r_long_range_B_other	6.024
r_dihedral_angle_1_deg	5.775
r_scangle_other	4.479
r_mcangle_it	3.56
r_mcangle_other	3.56
r_scbond_it	2.86
r_scbond_other	2.859
r_mcbond_it	2.308
r_mcbond_other	2.307
r_angle_refined_deg	1.461
r_angle_other_deg	1.255
r_chiral_restr	0.078
r_bond_refined_d	0.012
r_gen_planes_refined	0.008
r_bond_other_d	0.007
r_gen_planes_other	0.006
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