Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3ti0.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "ede9ac3251046eecea0354e3e1bd7179",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 93.50,
    "b": 108.92,
    "c": 149.57,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97121],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.0,1.620],
    "number_observations_unique": 190278,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 12.2
      },
      {
        "type": "Completeness",
        "value": 98.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.710,1.620],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.493
        },
        {
          "type": "I/SigI",
          "value": 3.460
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.710],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "I/SigI",
          "value": 5.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.830],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.235
        },
        {
          "type": "I/SigI",
          "value": 6.440
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    },
    {
      "resolution_limits": [2.170,1.980],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 11.890
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 13.160
        },
        {
          "type": "Completeness",
          "value": 95.700
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 17.800
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.430,2.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 21.490
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.840,3.430],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 25.570
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [100.000,4.840],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 31.720
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	1.830
High resolution limit [Å]	1.620	4.840	1.710
R(merge)	0.0730	0.0380	0.3040
Completeness [%]	98.3	95.5	100.0

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]
100.000	-	4.840	0.0380	95.5
4.840	-	3.430	0.0500	97.4
3.430	-	2.800	0.0580	99.1
2.800	-	2.420	0.0730	99.6
2.420	-	2.170	0.0980	95.7
2.170	-	1.980	0.1210	100.0
1.980	-	1.830	0.2350	95.5
1.830	-	1.710	0.3040	100.0
1.710	-	1.620	0.4930	99.6