Data quality metrics extracted from 3nqi.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": "9dc332a3589f7e6be8e957c5e7887094",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 157.490,
    "b": 77.227,
    "c": 97.406,
    "alpha": 90.00,
    "beta": 103.85,
    "gamma": 90.00
  },
  "wavelengths": [0.97939,0.91837,0.97922],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.287,1.87],
    "number_observations_unique": 93428,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "I/SigI",
        "value": 10.850
      },
      {
        "type": "Completeness",
        "value": 99.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.94,1.87],
      "number_observations": 35995,
      "number_observations_unique": 9708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.753
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.94],
      "number_observations": 31199,
      "number_observations_unique": 8362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.525
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.01],
      "number_observations": 38115,
      "number_observations_unique": 10194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.11],
      "number_observations": 34555,
      "number_observations_unique": 9209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.36,2.22],
      "number_observations": 35066,
      "number_observations_unique": 9322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.36],
      "number_observations": 34636,
      "number_observations_unique": 9212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.79,2.54],
      "number_observations": 34406,
      "number_observations_unique": 9151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.19,2.79],
      "number_observations": 34847,
      "number_observations_unique": 9329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 15.3
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.19],
      "number_observations": 34896,
      "number_observations_unique": 9417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 23.8
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [47.287,4.02],
      "number_observations": 34139,
      "number_observations_unique": 9436,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 30.4
        },
        {
          "type": "Completeness",
          "value": 97.90
        }
      ]
    }
  ]

}
  

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


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