Experiment: 2XA4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	293	HANGING DROP 20 DEG C. 1.5UL PROTEIN PLUS 1UL WELL PROTEIN: 8.7MG/ML IN 20MM TRIS/HCL PH 8.5, 100MM NACL, 1MM DTT WELL: 28% W/V PEG3350, 200MM AMMONIUM ACETATE, 100MM SODIUM CITRATE PH 6.0

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.66

Symmetry
Space Group	C 1 2 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 CCD	MIRRORS	2007-03-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2		ESRF	ID23-2

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	33.33	93.4	0.07	8.02	3.04		43209		2	22.815

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	2.04	2.09	87.2		0.4	1.86	2.92

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	2.04	33.33	41003	2192	93.34	0.19962	0.19719	0.24456	RANDOM	26.225

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]
2.34		1.16	0.02		-2.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.009
r_dihedral_angle_3_deg	16.019
r_dihedral_angle_4_deg	15.89
r_dihedral_angle_1_deg	5.927
r_scangle_it	2.926
r_scbond_it	1.767
r_angle_refined_deg	1.342
r_mcangle_it	1.322
r_angle_other_deg	0.856
r_mcbond_it	0.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.009
r_dihedral_angle_3_deg	16.019
r_dihedral_angle_4_deg	15.89
r_dihedral_angle_1_deg	5.927
r_scangle_it	2.926
r_scbond_it	1.767
r_angle_refined_deg	1.342
r_mcangle_it	1.322
r_angle_other_deg	0.856
r_mcbond_it	0.7
r_mcbond_other	0.122
r_chiral_restr	0.073
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.001
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