Experiment: 4AB1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		DROP WAS 45% PROTEIN SOLUTION (11MG/ML) OF 50 MM TRIS, PH7.6, 150 MM NACL, MIXED WITH 45% 2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 5.5, AND 10% 2 M NASCN.

Crystal Properties
Matthews coefficient	Solvent content
2.83	56.14

Symmetry
Space Group	P 63 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2010-06-17	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	2.2	50	100	0.12	7.6	16.8		35646		-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	2.2	2.24	99.8		0.65		14.1

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2HRQ	2.2	47.88	33751	1846	99.8	0.18141	0.17846	0.23578	RANDOM	26.008

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]
0.85	0.43		0.85		-1.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.273
r_dihedral_angle_4_deg	19.841
r_dihedral_angle_3_deg	15.832
r_dihedral_angle_1_deg	6.327
r_angle_refined_deg	1.979
r_nbtor_refined	0.316
r_symmetry_vdw_refined	0.258
r_nbd_refined	0.247
r_symmetry_hbond_refined	0.201
r_xyhbond_nbd_refined	0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.273
r_dihedral_angle_4_deg	19.841
r_dihedral_angle_3_deg	15.832
r_dihedral_angle_1_deg	6.327
r_angle_refined_deg	1.979
r_nbtor_refined	0.316
r_symmetry_vdw_refined	0.258
r_nbd_refined	0.247
r_symmetry_hbond_refined	0.201
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.142
r_bond_refined_d	0.02
r_gen_planes_refined	0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded