1GZ1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		PROTEIN WAS CONCENTRATED TO 20 MG/ML IN WATER. CRYSTALLISATION IN 200MM MAGNESIUM ACETATE IN 100MM SODIUM ACETATE BUFFER AT PH 4.6. PRECIPITANT WAS 20%. POLYETHYLENE GLYCOL 5500.

Crystal Properties
Matthews coefficient	Solvent content
2.01	42

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	ADSC CCD	TORROIDAL MIRROR	2001-10-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.9	30	99.1	0.062	21.2	3.8		26197

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	1.9	1.93	98		0.28	4.6	3.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.9	30	24685	1324	99.2	0.168	0.166	0.211	RANDOM	17.18

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]
-0.8		-1.06	-0.71		0.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.757
r_dihedral_angle_1_deg	5.001
r_scangle_it	3.508
r_scbond_it	2.206
r_angle_other_deg	2.009
r_angle_refined_deg	1.573
r_mcangle_it	1.466
r_mcbond_it	0.837
r_nbtor_other	0.655
r_symmetry_vdw_refined	0.358

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.757
r_dihedral_angle_1_deg	5.001
r_scangle_it	3.508
r_scbond_it	2.206
r_angle_other_deg	2.009
r_angle_refined_deg	1.573
r_mcangle_it	1.466
r_mcbond_it	0.837
r_nbtor_other	0.655
r_symmetry_vdw_refined	0.358
r_symmetry_vdw_other	0.301
r_nbd_refined	0.244
r_symmetry_hbond_refined	0.224
r_nbd_other	0.216
r_xyhbond_nbd_refined	0.133
r_chiral_restr	0.105
r_xyhbond_nbd_other	0.1
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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