Data quality metrics extracted from 2noo.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": "a13b85b9a00ec48c23cb0cb5cbfa3626",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 43.470,
    "b": 92.248,
    "c": 116.383,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.650],
    "number_observations_unique": 54989,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 8.500
      },
      {
        "type": "Completeness",
        "value": 95.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.71,1.65],
      "number_observations_unique": 4247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 75.50
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.71],
      "number_observations_unique": 5189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "Completeness",
          "value": 91.70
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.78],
      "number_observations_unique": 5489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 97.00
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.86],
      "number_observations_unique": 5595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 98.40
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.96],
      "number_observations_unique": 5613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.08],
      "number_observations_unique": 5630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.24],
      "number_observations_unique": 5690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.46],
      "number_observations_unique": 5728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [3.55,2.82],
      "number_observations_unique": 5777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.55],
      "number_observations_unique": 6031,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    }
  ]

}
  

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


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