Data quality metrics extracted from 2nss.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": "b79ebd8a94af0e31fe9cc02d13c2afaa",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 35.248,
    "b": 28.847,
    "c": 65.983,
    "alpha": 90.00,
    "beta": 105.63,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [21.910,2.000],
    "number_observations_unique": 8578,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 12.500
      },
      {
        "type": "Completeness",
        "value": 97.500
      },
      {
        "type": "Redundancy",
        "value": 4.880
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.07,2.00],
      "number_observations": 3872,
      "number_observations_unique": 839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 93.60
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.07],
      "number_observations": 3858,
      "number_observations_unique": 799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 97.70
        },
        {
          "type": "Redundancy",
          "value": 4.81
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.15],
      "number_observations": 4194,
      "number_observations_unique": 848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 95.80
        },
        {
          "type": "Redundancy",
          "value": 4.93
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.25],
      "number_observations": 4114,
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 6.4
        },
        {
          "type": "Completeness",
          "value": 96.90
        },
        {
          "type": "Redundancy",
          "value": 4.84
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.37],
      "number_observations": 4271,
      "number_observations_unique": 864,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 4.93
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.52],
      "number_observations": 4307,
      "number_observations_unique": 854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 8.4
        },
        {
          "type": "Completeness",
          "value": 97.20
        },
        {
          "type": "Redundancy",
          "value": 5.01
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.71],
      "number_observations": 4322,
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 10.7
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    },
    {
      "resolution_limits": [3.42,2.99],
      "number_observations": 4315,
      "number_observations_unique": 858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 17.1
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 4.99
        }
      ]
    },
    {
      "resolution_limits": [4.30,3.42],
      "number_observations": 4376,
      "number_observations_unique": 879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 26.1
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 4.89
        }
      ]
    },
    {
      "resolution_limits": [21.91,4.30],
      "number_observations": 4531,
      "number_observations_unique": 933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 31.5
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.78
        }
      ]
    }
  ]

}
  

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


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