Data quality metrics extracted from 3nl1.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": "4a44fcbc2ee108959b8fab11c7e42a0c",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 76.58,
    "b": 86.97,
    "c": 166.78,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.81230],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [83.390,2.155],
    "number_observations_unique": 29532,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 16.600
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 4.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.270,2.155],
      "number_observations": 15658,
      "number_observations_unique": 4134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.270],
      "number_observations": 17359,
      "number_observations_unique": 4111,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.410],
      "number_observations": 16309,
      "number_observations_unique": 3836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.780,2.580],
      "number_observations": 15203,
      "number_observations_unique": 3578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.780],
      "number_observations": 14184,
      "number_observations_unique": 3318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 8.3
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.050],
      "number_observations": 12680,
      "number_observations_unique": 2975,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 14.8
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [3.930,3.410],
      "number_observations": 11305,
      "number_observations_unique": 2641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 22.3
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [4.820,3.930],
      "number_observations": 9625,
      "number_observations_unique": 2255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 30.3
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [6.810,4.820],
      "number_observations": 7298,
      "number_observations_unique": 1733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 29.7
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [19.980,6.810],
      "number_observations": 3508,
      "number_observations_unique": 951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 91.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    }
  ]

}
  

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


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