Experiment: 3LBW

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5		Protein solution: 0.8mM M2TM (25-46) peptide (as monomer),28mM Octyl-beta-D-Glucopyranosie and 5% xylitol. Reservoir solution: 95% [100mM sodium citrate pH 5.6, 150mM tri-sodium citrate, 15% v/v isopropanol] and 5% [0.2M MgCl2 6H20, 0.1M Tris-Hcl pH 8.5, 30% w/v PEG 4000], VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.34

Symmetry
Space Group	C 2 2 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 QUANTUM 210		2008-04-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X6A	0.91910	NSLS	X6A

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	1.65	48.56	99.5	0.07	19.4	6.6	11567	11509	1	1	15.278

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	1.65	1.74	96.6		0.447	2.7	4.5	1599

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3BKD, chain A	1.65	31.53	10998	10998	554	100	0.207	0.19664	0.19621	0.20529	RANDOM	15.431

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]
-0.16			0.14		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	53.922
r_dihedral_angle_4_deg	19.336
r_dihedral_angle_3_deg	11.004
r_dihedral_angle_1_deg	2.858
r_scangle_it	2.043
r_scbond_it	1.229
r_angle_refined_deg	0.866
r_mcangle_it	0.806
r_mcbond_it	0.455
r_chiral_restr	0.054

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	53.922
r_dihedral_angle_4_deg	19.336
r_dihedral_angle_3_deg	11.004
r_dihedral_angle_1_deg	2.858
r_scangle_it	2.043
r_scbond_it	1.229
r_angle_refined_deg	0.866
r_mcangle_it	0.806
r_mcbond_it	0.455
r_chiral_restr	0.054
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded