Experiment: 1UOJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1L7L	PDB ENTRY 1L7L

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5		HANGING DROP: PROTEIN SOLUTION: PA1L 10 MG/ML + DGAL 0.5 MG/ML. RESERVOIR SOLUTION (NH4)2SO4, 1.5 M 20% ISOPROPANOL PH 4.5 2 UL + 2 UL

Crystal Properties
Matthews coefficient	Solvent content
2	37

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 CCD	MIRROR	2003-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	2.4	20.37	99.8	0.089	7.6715	6.54		17328

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	2.4	2.48	99.8		0.36	1.93	6.19

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1L7L	2.4	20.37	16569	882	99.6	0.183	0.263	RANDOM	27.72

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]
1.23			0.14		-1.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.178
r_scangle_it	2.872
r_scbond_it	1.805
r_angle_refined_deg	1.519
r_mcangle_it	1.369
r_angle_other_deg	0.808
r_mcbond_it	0.759
r_symmetry_vdw_other	0.299
r_symmetry_vdw_refined	0.281
r_nbd_other	0.241

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.178
r_scangle_it	2.872
r_scbond_it	1.805
r_angle_refined_deg	1.519
r_mcangle_it	1.369
r_angle_other_deg	0.808
r_mcbond_it	0.759
r_symmetry_vdw_other	0.299
r_symmetry_vdw_refined	0.281
r_nbd_other	0.241
r_nbd_refined	0.187
r_xyhbond_nbd_refined	0.177
r_symmetry_hbond_refined	0.118
r_chiral_restr	0.095
r_nbtor_other	0.084
r_bond_refined_d	0.016
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded