Data quality metrics extracted from 3njy.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": "b0dda289407dd8a1fe721e719bf24aa7",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 100.55,
    "b": 148.99,
    "c": 56.91,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97860],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.24,2.60],
    "number_observations_unique": 26805,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 9.4073
      },
      {
        "type": "Completeness",
        "value": 99.04
      },
      {
        "type": "Redundancy",
        "value": 4.44
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.74,2.60],
      "number_observations": 16405,
      "number_observations_unique": 3750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.40
        },
        {
          "type": "Completeness",
          "value": 97.09
        },
        {
          "type": "Redundancy",
          "value": 4.37
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.74],
      "number_observations": 16223,
      "number_observations_unique": 3654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.30
        },
        {
          "type": "Completeness",
          "value": 98.85
        },
        {
          "type": "Redundancy",
          "value": 4.44
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.91],
      "number_observations": 15428,
      "number_observations_unique": 3431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.20
        },
        {
          "type": "Completeness",
          "value": 99.38
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [3.36,3.11],
      "number_observations": 14857,
      "number_observations_unique": 3256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.14
        },
        {
          "type": "Completeness",
          "value": 99.71
        },
        {
          "type": "Redundancy",
          "value": 4.56
        }
      ]
    },
    {
      "resolution_limits": [3.68,3.36],
      "number_observations": 13697,
      "number_observations_unique": 2978,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [4.11,3.68],
      "number_observations": 12354,
      "number_observations_unique": 2724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.09
        },
        {
          "type": "Completeness",
          "value": 99.79
        },
        {
          "type": "Redundancy",
          "value": 4.54
        }
      ]
    },
    {
      "resolution_limits": [4.75,4.11],
      "number_observations": 10793,
      "number_observations_unique": 2417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "Completeness",
          "value": 99.68
        },
        {
          "type": "Redundancy",
          "value": 4.47
        }
      ]
    },
    {
      "resolution_limits": [5.81,4.75],
      "number_observations": 8908,
      "number_observations_unique": 2054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.09
        },
        {
          "type": "Completeness",
          "value": 99.68
        },
        {
          "type": "Redundancy",
          "value": 4.34
        }
      ]
    },
    {
      "resolution_limits": [8.22,5.81],
      "number_observations": 6578,
      "number_observations_unique": 1616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.08
        },
        {
          "type": "Completeness",
          "value": 98.81
        },
        {
          "type": "Redundancy",
          "value": 4.07
        }
      ]
    },
    {
      "resolution_limits": [41.24,8.22],
      "number_observations": 3821,
      "number_observations_unique": 925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "Completeness",
          "value": 97.08
        },
        {
          "type": "Redundancy",
          "value": 4.13
        }
      ]
    }
  ]

}
  

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


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