4CXS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.3		0.1M MES PH=6.3, 32% W/V PEG5000 MME, 0.002 M (NH4)2SO4, 0.039 M PHENYLPHOSPHONIC ACID

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.3

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2013-03-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24		Diamond	I24

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	2.3	39.1	98.3	0.14	7.2	3.4		46978		-3	31

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	2.3	2.31	82.4		0.58	1.7	3.5

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 1HDH	2.3	91.57	44589	2376	98.28	0.20542	0.20335	0.24379	RANDOM	23.813

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]
0.22		-0.06	0.92		-1.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.308
r_dihedral_angle_4_deg	18.961
r_dihedral_angle_3_deg	15.589
r_dihedral_angle_1_deg	6.69
r_mcangle_it	2.914
r_scbond_it	2.064
r_mcbond_it	1.774
r_mcbond_other	1.774
r_angle_refined_deg	1.712
r_angle_other_deg	0.969

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.308
r_dihedral_angle_4_deg	18.961
r_dihedral_angle_3_deg	15.589
r_dihedral_angle_1_deg	6.69
r_mcangle_it	2.914
r_scbond_it	2.064
r_mcbond_it	1.774
r_mcbond_other	1.774
r_angle_refined_deg	1.712
r_angle_other_deg	0.969
r_chiral_restr	0.105
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
r_bond_other_d	0.003
r_gen_planes_other	0.003
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_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_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded