Experiment: 3B6P

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	293	Crystallization: 22% PEG3350, 100 mM MES pH 6.0, 200 mM Li2SO4. Soaking: 24h, 22% PEG3350, 100 mM MES pH 6.0, 50 mM Li2SO4, 200 mM Na2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.48

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	CCD	ADSC QUANTUM 4	mirrors	2006-05-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.933	ESRF	ID14-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	98.2	0.118	5.1	3.4	48939	48939

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.2	2.28	85.9		0.486	1.3	2.5

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 ID 2o4g	2.3	24.18	45825	40809	2155	99.76	0.24765	0.24564	0.28541	RANDOM	29.1

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]
0.23		0.07	0.04		-0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.429
r_dihedral_angle_3_deg	13.027
r_dihedral_angle_4_deg	8.67
r_dihedral_angle_1_deg	4.397
r_angle_refined_deg	0.939
r_scangle_it	0.365
r_nbtor_refined	0.284
r_mcangle_it	0.212
r_scbond_it	0.205
r_nbd_refined	0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.429
r_dihedral_angle_3_deg	13.027
r_dihedral_angle_4_deg	8.67
r_dihedral_angle_1_deg	4.397
r_angle_refined_deg	0.939
r_scangle_it	0.365
r_nbtor_refined	0.284
r_mcangle_it	0.212
r_scbond_it	0.205
r_nbd_refined	0.15
r_mcbond_it	0.115
r_symmetry_vdw_refined	0.107
r_metal_ion_refined	0.087
r_xyhbond_nbd_refined	0.078
r_symmetry_hbond_refined	0.065
r_chiral_restr	0.052
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
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