Experiment: 5A3M

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		COMPLEX OF PICA1 WITH N-ACETYLGLUCOSAMINE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1			277	100 MM MAGNESIUM CHLORIDE, 100 MM SODIUMCHLORIDE, 100 MM SODIUMCITRATE PH 3.5, 12% PEG 4000, 5 MM CHITOBIOSE, 5 MM CALCIUM CHLORIDE, 277 K

Crystal Properties
Matthews coefficient	Solvent content
2.67	53.92

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	MARRESEARCH MARMOSAIC 255 MM		2012-11-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.3		BESSY	14.3

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	1.75	19.98	92.7	0.1	12.4	4		106663		-3

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	1.75	1.84	95.3		0.52	2.8	4

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	COMPLEX OF PICA1 WITH N-ACETYLGLUCOSAMINE	1.75	19.99	105044	1619	92.2	0.18298	0.18256	0.21142	RANDOM	14.978

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]
0.11			-0.3		0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.412
r_dihedral_angle_4_deg	16.456
r_dihedral_angle_3_deg	13.489
r_dihedral_angle_1_deg	6.852
r_mcangle_it	2.1
r_angle_refined_deg	1.625
r_scbond_it	1.497
r_angle_other_deg	1.479
r_mcbond_it	1.23
r_mcbond_other	1.229

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.412
r_dihedral_angle_4_deg	16.456
r_dihedral_angle_3_deg	13.489
r_dihedral_angle_1_deg	6.852
r_mcangle_it	2.1
r_angle_refined_deg	1.625
r_scbond_it	1.497
r_angle_other_deg	1.479
r_mcbond_it	1.23
r_mcbond_other	1.229
r_chiral_restr	0.13
r_bond_refined_d	0.012
r_gen_planes_refined	0.01
r_bond_other_d	0.009
r_gen_planes_other	0.009
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