Experiment: 3LU6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	PEG, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.61

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	MAR CCD 165 mm		2007-05-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0	SLS	X06SA

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	2.7	55.64	94.2	0.088	2.3	1.9	31188	31188

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)
	2.7	2.85	94.5		0.371	1.9	1.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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		THROUGHOUT	2.7	55.64	29708	29708	1478	100	0.24019	0.23758	0.23574	0.27458	RANDOM	76.004

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]
-0.29	-1.86	-1.01	0.78	0.6	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.226
r_dihedral_angle_3_deg	18.516
r_dihedral_angle_4_deg	17.118
r_dihedral_angle_1_deg	6.091
r_scangle_it	5.57
r_scbond_it	4.294
r_mcangle_it	2.394
r_mcbond_it	2.199
r_angle_refined_deg	1.15
r_angle_other_deg	0.799

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.226
r_dihedral_angle_3_deg	18.516
r_dihedral_angle_4_deg	17.118
r_dihedral_angle_1_deg	6.091
r_scangle_it	5.57
r_scbond_it	4.294
r_mcangle_it	2.394
r_mcbond_it	2.199
r_angle_refined_deg	1.15
r_angle_other_deg	0.799
r_mcbond_other	0.287
r_nbd_refined	0.217
r_symmetry_vdw_other	0.191
r_nbtor_refined	0.181
r_nbd_other	0.179
r_symmetry_hbond_refined	0.17
r_xyhbond_nbd_refined	0.167
r_symmetry_vdw_refined	0.164
r_nbtor_other	0.086
r_chiral_restr	0.059
r_xyhbond_nbd_other	0.056
r_bond_refined_d	0.01
r_bond_other_d	0.005
r_gen_planes_refined	0.003
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded