3FJU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Reservoir solutions were prepared by a Tecan robot and 200-nL crystallization drops were dispensed on 96x3-well CrystalQuick plates (Greiner) by a Cartesian nanodrop robot (Genomic Solutions) at the joint IBMB-CSIC/IRB/Barcelona Science Park High-Throughput Crystallography Platform (PAC). Best crystals appeared after 2-3 weeks in a Bruker steady-temperature crystal farm at 20 C with 0.2 M zinc acetate dihydrate, 0.1 M sodium cacodylate, 9% PEG 8000, pH 6.5 as reservoir solution. These conditions were successfully scaled up to the microliter range with Cryschem crystallization dishes (Hampton Research) using drops containing 3 microl of protein solution (16.5 mg/ml) and 1 microl of reservoir solution, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.02

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 QUANTUM 315		2008-07-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	1.0000	ESRF	ID23-1

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	1.6	46.4	99.6	0.086	18.8	7.2		49284			11.6

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	1.6	1.69	97.7		0.499	4.6	7.1	6967

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2V77	1.6	46.37	49798	48532	752	99.55	0.15769	0.15769	0.15706	0.20025	RANDOM	12.229

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]
0.56			0.42		-0.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.755
r_dihedral_angle_4_deg	14.37
r_dihedral_angle_3_deg	11.949
r_dihedral_angle_1_deg	6.105
r_sphericity_free	4.685
r_scangle_it	3.004
r_sphericity_bonded	2.362
r_scbond_it	2.177
r_mcangle_it	1.323
r_angle_refined_deg	1.297

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.755
r_dihedral_angle_4_deg	14.37
r_dihedral_angle_3_deg	11.949
r_dihedral_angle_1_deg	6.105
r_sphericity_free	4.685
r_scangle_it	3.004
r_sphericity_bonded	2.362
r_scbond_it	2.177
r_mcangle_it	1.323
r_angle_refined_deg	1.297
r_rigid_bond_restr	1.257
r_mcbond_it	0.894
r_chiral_restr	0.091
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
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