Experiment: 4LUY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4LUS	PDB ENTRY 4LUS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.17M LiSO4, 0.085M Tris-HCL pH 8.5, 25.5% PEG4000, 15.5% Glycerol, 0.02% betamercaptoethanol, 10 mM PLP , VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.89

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS HTC		2013-04-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E+ SUPERBRIGHT	1.5418

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	45.59	97	0.097	4.8	2.3	22586	21924	2	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	2.6	2.74	55.7		0.158	1.9	2.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 4LUS	2.6	28.83	22586	21910	1182	97.13	0.18498	0.18133	0.25199	RANDOM	40.878

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]
-13.72		5.24	13.24		0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.749
r_dihedral_angle_4_deg	23.187
r_long_range_B_refined	6.764
r_long_range_B_other	6.747
r_mcangle_other	4.287
r_scangle_other	4.263
r_mcangle_it	4.056
r_scbond_it	3.145
r_mcbond_other	2.724
r_mcbond_it	2.706

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.749
r_dihedral_angle_4_deg	23.187
r_long_range_B_refined	6.764
r_long_range_B_other	6.747
r_mcangle_other	4.287
r_scangle_other	4.263
r_mcangle_it	4.056
r_scbond_it	3.145
r_mcbond_other	2.724
r_mcbond_it	2.706
r_scbond_other	2.669
r_angle_refined_deg	1.577
r_chiral_restr	0.097
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_gen_planes_other	0.001
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_1_deg
r_dihedral_angle_3_deg
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