Experiment: 3U9B

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	100 mM HEPES pH 7.5, 20% PEG 4000, isopropanol 10% v/v, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.37

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 315		2003-04-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	1.1	NSLS	X25

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	3.2	50	98.4			38684	38065	2	2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MOLECULAR REPLACEMENT	THROUGHOUT	3.2	40	35818	1897	98.67	0.23823	0.23496	0.3009	RANDOM	77.93

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]
-6.2		-2.57	9.38		-5.74

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.376
r_dihedral_angle_4_deg	20.904
r_dihedral_angle_3_deg	19.876
r_dihedral_angle_1_deg	5.939
r_angle_refined_deg	1.08
r_scangle_it	0.548
r_scbond_it	0.46
r_mcangle_it	0.365
r_symmetry_vdw_refined	0.343
r_nbtor_refined	0.311

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.376
r_dihedral_angle_4_deg	20.904
r_dihedral_angle_3_deg	19.876
r_dihedral_angle_1_deg	5.939
r_angle_refined_deg	1.08
r_scangle_it	0.548
r_scbond_it	0.46
r_mcangle_it	0.365
r_symmetry_vdw_refined	0.343
r_nbtor_refined	0.311
r_mcbond_it	0.228
r_nbd_refined	0.212
r_xyhbond_nbd_refined	0.121
r_chiral_restr	0.082
r_symmetry_hbond_refined	0.045
r_bond_refined_d	0.009
r_gen_planes_refined	0.003
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_refined
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