3SAX

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3HLJ	PDB entry 3HLJ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9	298	0.1M Na-bicine pH 9, 2.6M Na-malonate pH 7.55, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.78

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm	Mirror Bent, vertically focussing	2010-11-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13	0.8123	EMBL/DESY, HAMBURG	X13

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.1	41.172	93.4	0.068	15.5	7.2		92709			7.8

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)
1	1.1	1.15	79.2		0.275	0.275	2.6	5.5	11403

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	MR	THROUGHOUT	PDB entry 3HLJ	1.1	35.49	92668	92668	9255	94.63	0.129	0.129	0.126	0.158	RANDOM	12.365

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]
-0.43		0.06	0.3		0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.029
r_dihedral_angle_4_deg	20.752
r_sphericity_free	15.369
r_dihedral_angle_3_deg	11.375
r_dihedral_angle_1_deg	7.366
r_sphericity_bonded	5.806
r_scangle_it	5.679
r_scbond_it	4.371
r_angle_other_deg	4.325
r_mcbond_other	3.968

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.029
r_dihedral_angle_4_deg	20.752
r_sphericity_free	15.369
r_dihedral_angle_3_deg	11.375
r_dihedral_angle_1_deg	7.366
r_sphericity_bonded	5.806
r_scangle_it	5.679
r_scbond_it	4.371
r_angle_other_deg	4.325
r_mcbond_other	3.968
r_mcangle_it	3.382
r_rigid_bond_restr	3.279
r_angle_refined_deg	2.524
r_mcbond_it	2.522
r_symmetry_vdw_refined	0.286
r_symmetry_vdw_other	0.277
r_nbd_refined	0.276
r_nbd_other	0.258
r_symmetry_hbond_refined	0.218
r_xyhbond_nbd_refined	0.202
r_nbtor_refined	0.187
r_chiral_restr	0.153
r_nbtor_other	0.112
r_metal_ion_refined	0.081
r_bond_refined_d	0.029
r_gen_planes_other	0.018
r_gen_planes_refined	0.014
r_bond_other_d