Experiment: 2BL2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		32% PEG 400, 220MM NA CITRATE, 0.32MM DODECYLMALTOSIDE, 1.2MM UNDECYLMALTOSIDE, pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
4.25	70.84

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	ADSC CCD		2003-11-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	61.3	99.4	0.09	9.1	3.7		184567

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	2.21	97.5		0.54	1.8	2.9

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	MIRAS	THROUGHOUT	2.1	61	178986	5580	99.3	0.191	0.19	0.2	RANDOM	33.82

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]
-2.93			2.07		0.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.114
r_scangle_it	2.703
r_scbond_it	1.657
r_mcangle_it	1.455
r_angle_refined_deg	0.955
r_mcbond_it	0.832
r_nbd_refined	0.181
r_symmetry_vdw_refined	0.125
r_symmetry_hbond_refined	0.107
r_xyhbond_nbd_refined	0.106

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.114
r_scangle_it	2.703
r_scbond_it	1.657
r_mcangle_it	1.455
r_angle_refined_deg	0.955
r_mcbond_it	0.832
r_nbd_refined	0.181
r_symmetry_vdw_refined	0.125
r_symmetry_hbond_refined	0.107
r_xyhbond_nbd_refined	0.106
r_chiral_restr	0.068
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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_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