Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4djv.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": "9fcf471ba35d587ba55cac5975e9f0ce",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 86.503,
    "b": 89.743,
    "c": 131.040,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,1.730],
    "number_observations_unique": 104567,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 97.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.760,1.730],
      "number_observations_unique": 5082,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.760],
      "number_observations_unique": 5118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.420
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.790],
      "number_observations_unique": 5109,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.337
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.830],
      "number_observations_unique": 5119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 5128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations_unique": 5172,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations_unique": 5158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.000],
      "number_observations_unique": 5178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations_unique": 5195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.110],
      "number_observations_unique": 5230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.180],
      "number_observations_unique": 5185,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.260],
      "number_observations_unique": 5284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.350],
      "number_observations_unique": 5235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.450],
      "number_observations_unique": 5280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.580],
      "number_observations_unique": 5307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.740],
      "number_observations_unique": 5268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.960],
      "number_observations_unique": 5337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.250],
      "number_observations_unique": 5317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [4.680,3.721],
      "number_observations_unique": 5286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [20.000,4.680],
      "number_observations_unique": 5579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	20.000	20.000	1.790
High resolution limit [Å]	1.730	4.680	1.760
R(merge)	0.0640	0.0280	0.4200
Completeness [%]	97.7	98.0	96.4

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

Resolution [Å]			R(merge)	Completeness [%]
20.000	-	4.680	0.0280	98.0
4.680	-	3.721	0.0310	96.5
3.720	-	3.250	0.0390	98.0
3.250	-	2.960	0.0470	98.8
2.960	-	2.740	0.0580	98.6
2.740	-	2.580	0.0690	98.8
2.580	-	2.450	0.0820	98.4
2.450	-	2.350	0.0920	98.7
2.350	-	2.260	0.1040	98.5
2.260	-	2.180	0.1160	98.1
2.180	-	2.110	0.1330	98.1
2.110	-	2.050	0.1480	97.7
2.050	-	2.000	0.1690	97.5
2.000	-	1.950	0.1900	97.4
1.950	-	1.900	0.2220	97.4
1.900	-	1.860	0.2670	97.1
1.860	-	1.830	0.3030	96.9
1.830	-	1.790	0.3370	96.6
1.790	-	1.760	0.4200	96.4
1.760	-	1.730	0.4500	96.2