Data quality metrics extracted from 3n1e.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": "80862f7eb2de4c5325157cca897db545",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 29.760,
    "b": 77.064,
    "c": 120.057,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.87260],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.700],
    "number_observations_unique": 30991,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.063
      },
      {
        "type": "I/SigI",
        "value": 12.300
      },
      {
        "type": "Completeness",
        "value": 99.000
      },
      {
        "type": "Redundancy",
        "value": 7.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.76,1.70],
      "number_observations_unique": 2978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "Completeness",
          "value": 96.00
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.76],
      "number_observations_unique": 2975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.341
        },
        {
          "type": "Completeness",
          "value": 97.60
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.83],
      "number_observations_unique": 3019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.91],
      "number_observations_unique": 3061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.02],
      "number_observations_unique": 3076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.14],
      "number_observations_unique": 3108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.31],
      "number_observations_unique": 3081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.54],
      "number_observations_unique": 3139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [3.66,2.91],
      "number_observations_unique": 3191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 7.90
        }
      ]
    },
    {
      "resolution_limits": [50.00,3.66],
      "number_observations_unique": 3363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 7.60
        }
      ]
    }
  ]

}
  

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


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