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

Data quality metrics extracted from 4m63.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": "48738429429d4d72a07f40c3b427294f",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 287.759,
    "b": 66.084,
    "c": 103.160,
    "alpha": 90.00,
    "beta": 94.01,
    "gamma": 90.00
  },
  "wavelengths": [0.97760],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.590,2.748],
    "number_observations_unique": 49991,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 19.7
      },
      {
        "type": "Completeness",
        "value": 98.1
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.801,2.748],
      "number_observations_unique": 2409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.738
        },
        {
          "type": "I/SigI",
          "value": 1.50
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.801],
      "number_observations_unique": 2478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.660
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 2453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.626
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.900],
      "number_observations_unique": 2486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.960],
      "number_observations_unique": 2518,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.457
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.100,3.030],
      "number_observations_unique": 2480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.170,3.100],
      "number_observations_unique": 2463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.170],
      "number_observations_unique": 2505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.260],
      "number_observations_unique": 2474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.360],
      "number_observations_unique": 2529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.460],
      "number_observations_unique": 2486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.590],
      "number_observations_unique": 2461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.730],
      "number_observations_unique": 2529,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.900],
      "number_observations_unique": 2512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.360,4.110],
      "number_observations_unique": 2494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.360],
      "number_observations_unique": 2531,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.700],
      "number_observations_unique": 2503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [5.920,5.170],
      "number_observations_unique": 2534,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [7.460,5.920],
      "number_observations_unique": 2547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.460],
      "number_observations_unique": 2599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	44.590	50.000	2.850
High resolution limit [Å]	2.748	7.460	2.801
R(merge)	0.0660	0.0310	0.6600
Completeness [%]	98.1	98.5	99.2
Multiplicity	3.6	3.5	3.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	7.460	0.0310	98.5	3.5
7.460	-	5.920	0.0390	99.9	3.5
5.920	-	5.170	0.0550	99.9	3.6
5.170	-	4.700	0.0610	100.0	3.7
4.700	-	4.360	0.0560	100.0	3.7
4.360	-	4.110	0.0560	100.0	3.7
4.110	-	3.900	0.0630	100.0	3.7
3.900	-	3.730	0.0750	100.0	3.7
3.730	-	3.590	0.0890	100.0	3.7
3.590	-	3.460	0.1130	100.0	3.7
3.460	-	3.360	0.1420	100.0	3.7
3.360	-	3.260	0.1870	100.0	3.8
3.260	-	3.170	0.2330	100.0	3.7
3.170	-	3.100	0.2770	100.0	3.8
3.100	-	3.030	0.3690	100.0	3.7
3.030	-	2.960	0.4570	100.0	3.7
2.960	-	2.900	0.5920	100.0	3.7
2.900	-	2.850	0.6260	100.0	3.6
2.850	-	2.801	0.6600	99.2	3.4
2.801	-	2.748	0.7380	99.2	3.3