Data quality metrics extracted from 3nrg.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": "c1775e076aa4980270e650cf19cf1067",
  "space_group_name": "I 41",
  "unit_cell": {
    "a": 204.933,
    "b": 204.933,
    "c": 57.218,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97951],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.536,2.56],
    "number_observations_unique": 38398,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.104
      },
      {
        "type": "I/SigI",
        "value": 9.240
      },
      {
        "type": "Completeness",
        "value": 99.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.65,2.56],
      "number_observations": 13977,
      "number_observations_unique": 3754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.602
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.76,2.65],
      "number_observations": 13888,
      "number_observations_unique": 3854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.76],
      "number_observations": 13839,
      "number_observations_unique": 3678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.03,2.88],
      "number_observations": 14274,
      "number_observations_unique": 3797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.265
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.22,3.03],
      "number_observations": 14651,
      "number_observations_unique": 3906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.47,3.22],
      "number_observations": 13909,
      "number_observations_unique": 3793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 8.2
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [3.82,3.47],
      "number_observations": 14132,
      "number_observations_unique": 3846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [4.37,3.82],
      "number_observations": 14101,
      "number_observations_unique": 3831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 15.6
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [5.48,4.37],
      "number_observations": 14413,
      "number_observations_unique": 3876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 17.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [48.536,5.48],
      "number_observations": 14814,
      "number_observations_unique": 4069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 18.1
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    }
  ]

}
  

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


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