Data quality metrics extracted from 2fja.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": "d5f2ff43eddb903d33deeaa7fa67c286",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.6,
    "b": 113.5,
    "c": 193.9,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.05000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,2.00],
    "number_observations_unique": 101710,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.05
      },
      {
        "type": "Completeness",
        "value": 93.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.02,2.00],
      "number_observations_unique": 3173,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 88.000
        }
      ]
    },
    {
      "resolution_limits": [2.05,2.02],
      "number_observations_unique": 3174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 88.100
        }
      ]
    },
    {
      "resolution_limits": [2.07,2.05],
      "number_observations_unique": 3219,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.15
        },
        {
          "type": "Completeness",
          "value": 88.400
        }
      ]
    },
    {
      "resolution_limits": [2.10,2.07],
      "number_observations_unique": 3143,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 88.700
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.10],
      "number_observations_unique": 3197,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 88.600
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.13],
      "number_observations_unique": 3183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "Completeness",
          "value": 88.700
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.15],
      "number_observations_unique": 3241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 88.900
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.19],
      "number_observations_unique": 3187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 89.100
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.22],
      "number_observations_unique": 3252,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "Completeness",
          "value": 89.100
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.25],
      "number_observations_unique": 3225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    },
    {
      "resolution_limits": [2.33,2.29],
      "number_observations_unique": 3267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 90.000
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.33],
      "number_observations_unique": 3249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 89.800
        }
      ]
    },
    {
      "resolution_limits": [2.42,2.37],
      "number_observations_unique": 3269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 90.600
        }
      ]
    },
    {
      "resolution_limits": [2.47,2.42],
      "number_observations_unique": 3258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 90.300
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.47],
      "number_observations_unique": 3247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 90.200
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.52],
      "number_observations_unique": 3299,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "Completeness",
          "value": 90.700
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.58],
      "number_observations_unique": 3287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 90.800
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.64],
      "number_observations_unique": 3340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    },
    {
      "resolution_limits": [2.79,2.71],
      "number_observations_unique": 3395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [2.88,2.79],
      "number_observations_unique": 3390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    },
    {
      "resolution_limits": [2.99,2.88],
      "number_observations_unique": 3515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.99],
      "number_observations_unique": 3567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.11],
      "number_observations_unique": 3640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.42,3.25],
      "number_observations_unique": 3654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.63,3.42],
      "number_observations_unique": 3680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.91,3.63],
      "number_observations_unique": 3664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.31,3.91],
      "number_observations_unique": 3682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [4.93,4.31],
      "number_observations_unique": 3695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [6.20,4.93],
      "number_observations_unique": 3736,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [30.00,6.20],
      "number_observations_unique": 3882,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 30.000 30.000 2.050
High resolution limit [Å] 2.000 6.200 2.020
R(merge) 0.0500 0.0340 0.1430
Completeness [%] 93.0 98.1 88.1


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

Resolution [Å] R(merge) Completeness [%]
30.000-6.200 0.0340 98.1
6.200-4.930 0.0330 99.1
4.930-4.310 0.0330 99.4
4.310-3.910 0.0350 99.6
3.910-3.630 0.0390 99.8
3.630-3.420 0.0400 99.8
3.420-3.250 0.0440 99.8
3.250-3.110 0.0470 99.5
3.110-2.990 0.0530 98.1
2.990-2.880 0.0570 96.6
2.880-2.790 0.0590 93.4
2.790-2.710 0.0600 92.7
2.710-2.640 0.0670 92.2
2.640-2.580 0.0690 90.8
2.580-2.520 0.0700 90.7
2.520-2.470 0.0740 90.2
2.470-2.420 0.0770 90.3
2.420-2.370 0.0780 90.6
2.370-2.330 0.0840 89.8
2.330-2.290 0.0880 90.0
2.290-2.250 0.1020 90.3
2.250-2.220 0.1100 89.1
2.220-2.190 0.1030 89.1
2.190-2.150 0.1060 88.9
2.150-2.130 0.1100 88.7
2.130-2.100 0.1170 88.6
2.100-2.070 0.1330 88.7
2.070-2.050 0.1500 88.4
2.050-2.020 0.1430 88.1
2.020-2.000 0.1710 88.0