Experiment: 1A8U

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1A7U	PDB ENTRY 1A7U

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.8		1.8 M AMMONIUM SULFATE PH 7.8., SMALL AMOUNTS OF SOLID SODIUM BENZOATE

Crystal Properties
Matthews coefficient	Solvent content
2.65	56.2

Symmetry
Space Group	P 21 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	90	IMAGE PLATE	MARRESEARCH	MIRROR	1997-01-09	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	28	98.9	0.076	20	4.7		84499			13.49

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)
	1.6	1.67	97.9		0.18	9	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	PDB ENTRY 1A7U	1.6	90	84499	4229	98.9	0.149	0.152	0.171	RANDOM	13.25

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.4
p_staggered_tor	11.9
p_planar_tor	4.1
p_scbond_it	1.69
p_mcangle_it	1.57
p_scangle_it	1.42
p_mcbond_it	1.07
p_multtor_nbd	0.25
p_singtor_nbd	0.169
p_chiral_restr	0.131

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.4
p_staggered_tor	11.9
p_planar_tor	4.1
p_scbond_it	1.69
p_mcangle_it	1.57
p_scangle_it	1.42
p_mcbond_it	1.07
p_multtor_nbd	0.25
p_singtor_nbd	0.169
p_chiral_restr	0.131
p_xyhbond_nbd	0.093
p_planar_d	0.031
p_angle_d	0.026
p_plane_restr	0.022
p_bond_d	0.012
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor