Data quality metrics extracted from 3nre.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": "1c0e7c5b4a6f98cecb567f5e41ceb231",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 73.733,
    "b": 72.005,
    "c": 272.790,
    "alpha": 90.0,
    "beta": 90.7,
    "gamma": 90.0
  },
  "wavelengths": [0.95369,0.97936,0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [28.544,1.59],
    "number_observations_unique": 189340,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.035
      },
      {
        "type": "I/SigI",
        "value": 10.540
      },
      {
        "type": "Completeness",
        "value": 93.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.65,1.59],
      "number_observations": 56799,
      "number_observations_unique": 37262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 93.80
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.65],
      "number_observations": 49744,
      "number_observations_unique": 32628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 94.80
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.71],
      "number_observations": 56439,
      "number_observations_unique": 36957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 95.40
        }
      ]
    },
    {
      "resolution_limits": [1.88,1.79],
      "number_observations": 52828,
      "number_observations_unique": 34594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 95.80
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.88],
      "number_observations": 56600,
      "number_observations_unique": 37085,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 95.50
        }
      ]
    },
    {
      "resolution_limits": [2.16,2.00],
      "number_observations": 56263,
      "number_observations_unique": 36949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 94.70
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.16],
      "number_observations": 52093,
      "number_observations_unique": 34229,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 12.9
        },
        {
          "type": "Completeness",
          "value": 93.70
        }
      ]
    },
    {
      "resolution_limits": [2.72,2.37],
      "number_observations": 54365,
      "number_observations_unique": 35654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 16.0
        },
        {
          "type": "Completeness",
          "value": 92.30
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.72],
      "number_observations": 52303,
      "number_observations_unique": 34065,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 20.7
        },
        {
          "type": "Completeness",
          "value": 91.00
        }
      ]
    },
    {
      "resolution_limits": [28.544,3.42],
      "number_observations": 52075,
      "number_observations_unique": 33390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 24.8
        },
        {
          "type": "Completeness",
          "value": 88.20
        }
      ]
    }
  ]

}
  

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


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