Data quality metrics extracted from 2grj.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": "43944696cde553421a81c6868b3214b2",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 90.832,
    "b": 87.217,
    "c": 98.586,
    "alpha": 90.00,
    "beta": 106.92,
    "gamma": 90.00
  },
  "wavelengths": [0.97921,0.95372,0.97907],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.700,2.600],
    "number_observations_unique": 44701,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.07
      },
      {
        "type": "I/SigI",
        "value": 7.790
      },
      {
        "type": "Completeness",
        "value": 96.8
      },
      {
        "type": "Redundancy",
        "value": 3.37
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.69,2.60],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "I/SigI",
          "value": 1.84
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.69],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 2.47
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 3.18
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.93],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 4.13
        }
      ]
    },
    {
      "resolution_limits": [3.27,3.08],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.12
        },
        {
          "type": "I/SigI",
          "value": 5.48
        }
      ]
    },
    {
      "resolution_limits": [3.52,3.27],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 7.24
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.52],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "I/SigI",
          "value": 9.89
        }
      ]
    },
    {
      "resolution_limits": [4.43,3.88],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 11.8
        }
      ]
    },
    {
      "resolution_limits": [5.57,4.43],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 12.4
        }
      ]
    },
    {
      "resolution_limits": [47.7,5.57],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "I/SigI",
          "value": 12.2
        }
      ]
    }
  ]

}
  

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


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