3BXX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	NaCl 130 mM, 35% PEG 3350, 100 mM Hepes pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.83	56.59

Symmetry
Space Group	P 61 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	ADSC QUANTUM 4	mirrors	2006-03-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.9330	ESRF	ID14-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.9	75.81	100	0.153	0.153	4.1	14.3		58753

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.9	3.06	100		0.425	0.425	1.7	14.2	8428

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	2.9	75.81	58667	2967	99.99	0.292	0.288	0.366	RANDOM	22.069

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]
0.41	0.21		0.41		-0.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.891
r_dihedral_angle_4_deg	20.845
r_dihedral_angle_3_deg	20.184
r_dihedral_angle_1_deg	7.128
r_angle_refined_deg	2.331
r_mcangle_it	2.08
r_angle_other_deg	1.44
r_scangle_it	1.315
r_mcbond_it	1.234
r_scbond_it	0.823

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.891
r_dihedral_angle_4_deg	20.845
r_dihedral_angle_3_deg	20.184
r_dihedral_angle_1_deg	7.128
r_angle_refined_deg	2.331
r_mcangle_it	2.08
r_angle_other_deg	1.44
r_scangle_it	1.315
r_mcbond_it	1.234
r_scbond_it	0.823
r_symmetry_vdw_refined	0.262
r_nbd_refined	0.225
r_xyhbond_nbd_refined	0.201
r_nbtor_refined	0.19
r_nbd_other	0.188
r_symmetry_vdw_other	0.161
r_mcbond_other	0.161
r_chiral_restr	0.122
r_symmetry_hbond_refined	0.114
r_xyhbond_nbd_other	0.096
r_nbtor_other	0.087
r_bond_refined_d	0.013
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001