Experiment: 3HW1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2B8L	PDB ENTRY 2B8L

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6	295	10% PEG 4000, 100mM MES pH 6.0, VAPOR DIFFUSION, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.1

Symmetry
Space Group	C 1 2 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	MARMOSAIC 225 mm CCD		2008-01-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	0.9999	SLS	X06DA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.48	48.8	98.3	0.047	0.047	14.82	3.3	47564	48552	2	2	20.736

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.48	2.57	96.2		0.657	0.657	3.01	3.2	4849

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	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	PDB ENTRY 2B8L	2.48	48.8	2	2	48570	47564	986	100	0.22703	0.226	0.22585	0.28115	RANDOM	20.736

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]
-7.7		-0.13	-5.13		12.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.663
r_dihedral_angle_4_deg	20.226
r_dihedral_angle_3_deg	15.73
r_dihedral_angle_1_deg	6.727
r_scangle_it	2.145
r_scbond_it	1.45
r_angle_refined_deg	1.21
r_angle_other_deg	1.17
r_mcangle_it	1.075
r_mcbond_it	0.869

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.663
r_dihedral_angle_4_deg	20.226
r_dihedral_angle_3_deg	15.73
r_dihedral_angle_1_deg	6.727
r_scangle_it	2.145
r_scbond_it	1.45
r_angle_refined_deg	1.21
r_angle_other_deg	1.17
r_mcangle_it	1.075
r_mcbond_it	0.869
r_symmetry_vdw_other	0.281
r_nbd_other	0.192
r_symmetry_vdw_refined	0.191
r_nbd_refined	0.189
r_nbtor_refined	0.183
r_xyhbond_nbd_refined	0.156
r_symmetry_hbond_refined	0.104
r_mcbond_other	0.093
r_nbtor_other	0.083
r_chiral_restr	0.071
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_xyhbond_nbd_other	0.004
r_gen_planes_other	0.002
r_bond_other_d	0.001