Experiment: 2BWN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		100 MM HEPES, PH 7.5, 200 MM NA ACETATE, 8% (V/V) ISOPROPANOL, 20% PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.4

Symmetry
Space Group	P 21 21 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	MARRESEARCH	MIRRORS	2003-11-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	2.1	50	83.8	0.08	13.7	4.7		370565

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	2.1	2.18	82.7		0.34	3.8	4.7

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRIES 1BS0 AND 1FC4	2.1	129.1	74301	3874	83.7	0.164	0.161	0.17	0.217	0.23	RANDOM	18.95

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]
-1.75			0.49		1.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.661
r_dihedral_angle_4_deg	17.682
r_dihedral_angle_3_deg	15.095
r_dihedral_angle_1_deg	4.465
r_scangle_it	4.132
r_mcangle_it	3.21
r_scbond_it	3.044
r_mcbond_it	2.826
r_angle_refined_deg	1.693
r_angle_other_deg	1.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.661
r_dihedral_angle_4_deg	17.682
r_dihedral_angle_3_deg	15.095
r_dihedral_angle_1_deg	4.465
r_scangle_it	4.132
r_mcangle_it	3.21
r_scbond_it	3.044
r_mcbond_it	2.826
r_angle_refined_deg	1.693
r_angle_other_deg	1.17
r_mcbond_other	0.566
r_symmetry_vdw_other	0.219
r_nbd_refined	0.194
r_nbd_other	0.172
r_nbtor_refined	0.167
r_symmetry_vdw_refined	0.163
r_xyhbond_nbd_refined	0.151
r_symmetry_hbond_refined	0.132
r_chiral_restr	0.124
r_nbtor_other	0.083
r_xyhbond_nbd_other	0.048
r_bond_refined_d	0.021
r_gen_planes_refined	0.006
r_bond_other_d	0.005
r_gen_planes_other	0.003
r_metal_ion_refined
r_metal_ion_other
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