Experiment: 2W69

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		PROTEIN SOLUTION WAS AT 5-10 MG.ML-1 IN 20 MM TRIS-HCL PH 8.0, 100 MM NACL, 2.5 MM MNCL2. THE RESERVOIR COMPOSITION WAS 100 MM MES PH 6.0, 1.2 M LI2SO4, 10 MM MG ACETATE, 3 % ETHYLENE GLYCOL.

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.7

Symmetry
Space Group	P 43 21 2

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		2008-11-08	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	2.05	50	93.2	0.06	17.6	4.84		41831

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	2.05	2.1	99.4		0.69	2.2	5.64

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	SAD	THROUGHOUT	NONE	2.05	75.81	39713	2118	93.2	0.22	0.217	0.268	RANDOM	45.8

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]
-0.36			-0.36		0.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.576
r_dihedral_angle_4_deg	18.457
r_dihedral_angle_3_deg	16.069
r_dihedral_angle_1_deg	5.789
r_mcangle_it	2.247
r_scangle_it	1.974
r_mcbond_it	1.59
r_scbond_it	1.426
r_angle_refined_deg	1.363
r_angle_other_deg	0.981

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.576
r_dihedral_angle_4_deg	18.457
r_dihedral_angle_3_deg	16.069
r_dihedral_angle_1_deg	5.789
r_mcangle_it	2.247
r_scangle_it	1.974
r_mcbond_it	1.59
r_scbond_it	1.426
r_angle_refined_deg	1.363
r_angle_other_deg	0.981
r_symmetry_vdw_other	0.274
r_symmetry_vdw_refined	0.239
r_nbd_refined	0.215
r_nbd_other	0.194
r_symmetry_hbond_refined	0.192
r_xyhbond_nbd_refined	0.18
r_nbtor_refined	0.178
r_nbtor_other	0.084
r_chiral_restr	0.081
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
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