Data quality metrics extracted from 3drj.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": "fe24323d5caa71cf3925bb2c3117a9fa",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 40.140,
    "b": 123.356,
    "c": 59.704,
    "alpha": 90.00,
    "beta": 103.91,
    "gamma": 90.00
  },
  "wavelengths": [0.93100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.165,1.500],
    "number_observations_unique": 86038,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.033
      },
      {
        "type": "I/SigI",
        "value": 17.780
      },
      {
        "type": "Completeness",
        "value": 95.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.59,1.50],
      "number_observations": 33445,
      "number_observations_unique": 13711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 94.50
        }
      ]
    },
    {
      "resolution_limits": [1.70,1.59],
      "number_observations": 32343,
      "number_observations_unique": 13106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 96.30
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.70],
      "number_observations": 30321,
      "number_observations_unique": 12289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 11.1
        },
        {
          "type": "Completeness",
          "value": 96.60
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.84],
      "number_observations": 26103,
      "number_observations_unique": 10752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 16.5
        },
        {
          "type": "Completeness",
          "value": 91.70
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.01],
      "number_observations": 25015,
      "number_observations_unique": 10215,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 22.2
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.25],
      "number_observations": 21976,
      "number_observations_unique": 9009,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 26.9
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [3.17,2.59],
      "number_observations": 18496,
      "number_observations_unique": 7592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 31.3
        },
        {
          "type": "Completeness",
          "value": 95.80
        }
      ]
    },
    {
      "resolution_limits": [4.48,3.17],
      "number_observations": 14732,
      "number_observations_unique": 6047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 35.8
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [37.165,4.48],
      "number_observations": 7739,
      "number_observations_unique": 3250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 37.0
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    }
  ]

}
  

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


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