Data quality metrics extracted from 3pnx.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": "d5fbf1a150ba972e0dbbfc747eac9dc3",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 100.416,
    "b": 76.504,
    "c": 127.652,
    "alpha": 90.00,
    "beta": 93.08,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97960,0.97925],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.453,1.92],
    "number_observations_unique": 72995,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.027
      },
      {
        "type": "I/SigI",
        "value": 15.370
      },
      {
        "type": "Completeness",
        "value": 95.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.990,1.920],
      "number_observations": 27192,
      "number_observations_unique": 13916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.566
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.990],
      "number_observations": 27483,
      "number_observations_unique": 13916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "number_observations": 26444,
      "number_observations_unique": 13404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.160],
      "number_observations": 29013,
      "number_observations_unique": 14699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.166
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.280],
      "number_observations": 26982,
      "number_observations_unique": 13678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.420],
      "number_observations": 26676,
      "number_observations_unique": 13535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 10.9
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.600],
      "number_observations": 28662,
      "number_observations_unique": 14540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 15.2
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [3.280,2.870],
      "number_observations": 26615,
      "number_observations_unique": 13535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 24.2
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.280],
      "number_observations": 26944,
      "number_observations_unique": 13727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 38.3
        },
        {
          "type": "Completeness",
          "value": 94.600
        }
      ]
    },
    {
      "resolution_limits": [29.453,4.130],
      "number_observations": 26866,
      "number_observations_unique": 13769,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 47.5
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    }
  ]

}
  

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


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