Experiment: 2WL3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				30% PEG 400, 0.1M HEPES PH7.5, 0.2M CALCIUM CHLORIDE

Crystal Properties
Matthews coefficient	Solvent content
2.74	55

Symmetry
Space Group	P 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	294	CCD	ADSC CCD		2005-07-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 4A		PAL/PLS	4A

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	2.2	50	99.8	0.1	25.4	6.8		74911		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	2.2	2.28	98.2		0.33	5.58	6.1

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	2.2	29.24	69108	3650	97.86	0.15641	0.15526	0.17816	RANDOM	19.126

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]
4.84			4.84		-9.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.979
r_dihedral_angle_4_deg	21.631
r_dihedral_angle_3_deg	15.527
r_dihedral_angle_1_deg	6.05
r_scangle_it	2.347
r_scbond_it	1.49
r_angle_refined_deg	1.202
r_angle_other_deg	1.202
r_mcangle_it	1.04
r_mcbond_it	0.557

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.979
r_dihedral_angle_4_deg	21.631
r_dihedral_angle_3_deg	15.527
r_dihedral_angle_1_deg	6.05
r_scangle_it	2.347
r_scbond_it	1.49
r_angle_refined_deg	1.202
r_angle_other_deg	1.202
r_mcangle_it	1.04
r_mcbond_it	0.557
r_chiral_restr	0.077
r_bond_refined_d	0.009
r_bond_other_d	0.009
r_gen_planes_refined	0.005
r_gen_planes_other
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_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