2PX4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.6 M Magnesium sulfate, 0.1 M MES pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.94

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	MARMOSAIC 225 mm CCD	mirrors	2005-11-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.97650	ESRF	BM14

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	2.2	30	96.5	0.091	13.8	5.2		13890		-1.5

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	2.2	2.3	77.2		0.273	2.8	3.4	1109

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 2PX2	2.2	26.44	13226	676	96.39	0.16463	0.16138	0.22927	RANDOM	32.592

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]
1.72		1.95	-0.9		0.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.77
r_dihedral_angle_4_deg	15.01
r_dihedral_angle_3_deg	12.273
r_scangle_it	7.276
r_scbond_it	5.505
r_dihedral_angle_1_deg	4.7
r_mcangle_it	3.701
r_mcbond_it	3.501
r_angle_refined_deg	1.037
r_mcbond_other	0.896

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.77
r_dihedral_angle_4_deg	15.01
r_dihedral_angle_3_deg	12.273
r_scangle_it	7.276
r_scbond_it	5.505
r_dihedral_angle_1_deg	4.7
r_mcangle_it	3.701
r_mcbond_it	3.501
r_angle_refined_deg	1.037
r_mcbond_other	0.896
r_angle_other_deg	0.78
r_symmetry_vdw_other	0.234
r_nbd_refined	0.183
r_nbd_other	0.182
r_symmetry_vdw_refined	0.177
r_nbtor_refined	0.172
r_symmetry_hbond_refined	0.172
r_xyhbond_nbd_refined	0.151
r_nbtor_other	0.081
r_chiral_restr	0.059
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.001