Experiment: 2XB5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2		10MICROL PROTEIN (0.2MM TETR, 1MM IODOTC, 5MM MGCL2), 5MICROL RESERVOIR (35% AMMONIUM SULPHATE, TRIS-HCL PH 7.2) VAPOUR DIFFUSSION HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.31	42

Symmetry
Space Group	I 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	277	IMAGE PLATE	MARRESEARCH	MIRRORS	1993-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X31		EMBL/DESY, HAMBURG	X31

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	2.45	64.55	99	0.06		4		7120			41.55

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	OTHER	THROUGHOUT	NONE	2.5	64.55	7120	777	99.65	0.16847	0.16163	0.23018	RANDOM	39.81

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]
0.88			0.88		-1.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.29
r_dihedral_angle_3_deg	21.354
r_dihedral_angle_4_deg	16.872
r_dihedral_angle_1_deg	5.53
r_scangle_it	3.704
r_scbond_it	2.22
r_angle_refined_deg	1.612
r_mcangle_it	1.398
r_angle_other_deg	1.037
r_mcbond_it	0.72

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.29
r_dihedral_angle_3_deg	21.354
r_dihedral_angle_4_deg	16.872
r_dihedral_angle_1_deg	5.53
r_scangle_it	3.704
r_scbond_it	2.22
r_angle_refined_deg	1.612
r_mcangle_it	1.398
r_angle_other_deg	1.037
r_mcbond_it	0.72
r_mcbond_other	0.127
r_chiral_restr	0.097
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001
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_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