3FJQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	Protein solution: 10mM MOPS buffer pH 7.0, 50 mM NaCl, 3mM MnCl2, 0.2 mM ATP. Well solution: 0.5 M (NH4)2SO4, 0.1 M HEPES, 10 % MPD, VAPOR DIFFUSION, HANGING DROP, temperature 278K

Crystal Properties
Matthews coefficient	Solvent content
2.64	53.35

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			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	1.00000	ALS	8.2.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	50	99.49				60216		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.6	1.642	96.54				4022

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	1.6	50	60216	3040	99.49	0.179	0.177	0.205	RANDOM	21.314

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]
-0.27			0.58		-0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.955
r_dihedral_angle_4_deg	15.748
r_dihedral_angle_3_deg	11.761
r_dihedral_angle_1_deg	5.073
r_sphericity_free	2.632
r_scangle_it	1.786
r_scbond_it	1.249
r_angle_refined_deg	1.128
r_angle_other_deg	0.916
r_sphericity_bonded	0.805

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.955
r_dihedral_angle_4_deg	15.748
r_dihedral_angle_3_deg	11.761
r_dihedral_angle_1_deg	5.073
r_sphericity_free	2.632
r_scangle_it	1.786
r_scbond_it	1.249
r_angle_refined_deg	1.128
r_angle_other_deg	0.916
r_sphericity_bonded	0.805
r_mcangle_it	0.733
r_mcbond_it	0.652
r_rigid_bond_restr	0.63
r_nbd_refined	0.228
r_nbd_other	0.193
r_nbtor_refined	0.183
r_symmetry_vdw_other	0.175
r_mcbond_other	0.164
r_xyhbond_nbd_refined	0.113
r_symmetry_hbond_refined	0.103
r_symmetry_vdw_refined	0.099
r_nbtor_other	0.078
r_chiral_restr	0.065
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001