Experiment: 2XB4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.2 M TARTRATE NA/K, 0.1 M MES (PH 6.5) AND 20% PEG 2K OR 8K (THE PROTEIN:WELL SOLUTION RATIO IN THE DROP WAS 1:1, 1:2 OR 1:3 WITH THE FINAL DROP VOLUME OF 4, 6 OR 8 MICRO LITRE)

Crystal Properties
Matthews coefficient	Solvent content
3.59	65.5

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC QUANTUM 4			M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.8	23.19	99.5	0.07	10.2	6		31474		3

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	1.8	1.85	95.5		0.34	1.6	6

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	MAD	THROUGHOUT	NONE	1.8	23.92	31474	1671	99.53	0.17967	0.17793	0.21152	RANDOM	14.049

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]
0.13			-0.08		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.751
r_dihedral_angle_4_deg	22.409
r_dihedral_angle_3_deg	16.215
r_scangle_it	6.289
r_dihedral_angle_1_deg	5.814
r_scbond_it	3.865
r_angle_refined_deg	2.214
r_mcangle_it	2.081
r_mcbond_it	1.276
r_chiral_restr	0.207

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.751
r_dihedral_angle_4_deg	22.409
r_dihedral_angle_3_deg	16.215
r_scangle_it	6.289
r_dihedral_angle_1_deg	5.814
r_scbond_it	3.865
r_angle_refined_deg	2.214
r_mcangle_it	2.081
r_mcbond_it	1.276
r_chiral_restr	0.207
r_bond_refined_d	0.028
r_gen_planes_refined	0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_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