Data quality metrics extracted from 3grd.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": "1b690b7f3d0659cb0684c39e21bbbe8c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.09,
    "b": 47.14,
    "c": 151.79,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91162,0.97862],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.566,1.25],
    "number_observations_unique": 81747,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.041
      },
      {
        "type": "I/SigI",
        "value": 11.630
      },
      {
        "type": "Completeness",
        "value": 96.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.29,1.25],
      "number_observations": 20216,
      "number_observations_unique": 11671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.469
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 82.50
        }
      ]
    },
    {
      "resolution_limits": [1.35,1.29],
      "number_observations": 30846,
      "number_observations_unique": 17428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 95.20
        }
      ]
    },
    {
      "resolution_limits": [1.41,1.35],
      "number_observations": 26447,
      "number_observations_unique": 14719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 96.00
        }
      ]
    },
    {
      "resolution_limits": [1.48,1.41],
      "number_observations": 26004,
      "number_observations_unique": 14313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.48],
      "number_observations": 27599,
      "number_observations_unique": 15005,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 97.10
        }
      ]
    },
    {
      "resolution_limits": [1.70,1.57],
      "number_observations": 30794,
      "number_observations_unique": 16539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.70],
      "number_observations": 29117,
      "number_observations_unique": 15423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [2.14,1.87],
      "number_observations": 29546,
      "number_observations_unique": 15469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 18.2
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.14],
      "number_observations": 29715,
      "number_observations_unique": 15426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 25.3
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [29.566,2.69],
      "number_observations": 30284,
      "number_observations_unique": 15579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 37.8
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    }
  ]

}
  

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


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