Data quality metrics extracted from 4jja.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": "93b285751d9db791cf6480005b783bfe",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 56.655,
    "b": 47.702,
    "c": 59.732,
    "alpha": 90.00,
    "beta": 98.57,
    "gamma": 90.00
  },
  "wavelengths": [0.97918],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.686,1.30],
    "number_observations_unique": 75685,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 7.500
      },
      {
        "type": "Completeness",
        "value": 97.700
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.330,1.300],
      "number_observations": 14193,
      "number_observations_unique": 4747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.491
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 83.700
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [1.370,1.330],
      "number_observations": 18755,
      "number_observations_unique": 5332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.370],
      "number_observations": 19424,
      "number_observations_unique": 5258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.410],
      "number_observations": 19000,
      "number_observations_unique": 5151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.500,1.450],
      "number_observations": 18472,
      "number_observations_unique": 5002,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.500],
      "number_observations": 17842,
      "number_observations_unique": 4835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.550],
      "number_observations": 17354,
      "number_observations_unique": 4707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.610],
      "number_observations": 16669,
      "number_observations_unique": 4526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.750,1.680],
      "number_observations": 16037,
      "number_observations_unique": 4351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "I/SigI",
          "value": 5.3
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.750],
      "number_observations": 15356,
      "number_observations_unique": 4175,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.840],
      "number_observations": 14684,
      "number_observations_unique": 3996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "I/SigI",
          "value": 6.5
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.940],
      "number_observations": 13882,
      "number_observations_unique": 3793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.060],
      "number_observations": 12858,
      "number_observations_unique": 3527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.200],
      "number_observations": 12125,
      "number_observations_unique": 3345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.370],
      "number_observations": 10959,
      "number_observations_unique": 3051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.600],
      "number_observations": 9768,
      "number_observations_unique": 2778,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [3.360,2.910],
      "number_observations": 8273,
      "number_observations_unique": 2467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 8.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.360],
      "number_observations": 7734,
      "number_observations_unique": 2095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 11.2
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [5.810,4.110],
      "number_observations": 6129,
      "number_observations_unique": 1636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [29.686,5.810],
      "number_observations": 3233,
      "number_observations_unique": 913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 9.7
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    }
  ]

}
  

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


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