4B7C

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2J3H	PDB ENTRY 2J3H

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.9 M NA CITRATE, 0.1 M MES PH 6.5, 0.1 M MGSO4, 10 % GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
3.16	61.2

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		2010-07-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	2.09	73.06	99.2	0.05	20.1	4.9		318966		2	39

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	2.09	2.15	99.1		0.66	2.4	4.9

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 2J3H	2.1	73.064	316491	15989	99.095	0.224	0.2227	0.2428	RANDOM	41.087

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]
0.838			-0.754		-0.084

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.933
r_dihedral_angle_4_deg	19.741
r_dihedral_angle_3_deg	14.589
r_scbond_it	6.397
r_scangle_it	5.47
r_dihedral_angle_1_deg	5.292
r_mcangle_it	3.652
r_mcbond_it	2.298
r_angle_other_deg	1.608
r_angle_refined_deg	1.362

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.933
r_dihedral_angle_4_deg	19.741
r_dihedral_angle_3_deg	14.589
r_scbond_it	6.397
r_scangle_it	5.47
r_dihedral_angle_1_deg	5.292
r_mcangle_it	3.652
r_mcbond_it	2.298
r_angle_other_deg	1.608
r_angle_refined_deg	1.362
r_mcbond_other	0.538
r_nbd_other	0.368
r_nbd_refined	0.215
r_nbtor_refined	0.178
r_xyhbond_nbd_refined	0.12
r_chiral_restr	0.087
r_xyhbond_nbd_other	0.07
r_bond_refined_d	0.009
r_bond_other_d	0.008
r_gen_planes_refined	0.006
r_gen_planes_other	0.006
r_nbtor_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